Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization tetraconazole CONF263 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614486/Gau-25484.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614486/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF263/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF263 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7318 1.7278 1.3566 1.3592 1.351 1.352 1.4384 1.334 1.3345 1.4427 1.3321 1.3077 1.3108 1.3452 1.5351 1.523 1.5088 1.0904 1.0885 1.0895 1.09 1.0917 1.3925 1.3942 1.3878 1.3829 1.0831 1.5271 1.3826 1.0809 1.3847 1.0807 1.0784 1.0904 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.837 121.4917 109.7339 128.0266 102.2353 101.8257 111.9817 111.2835 107.2476 109.1804 107.7827 109.2565 110.6174 108.8521 107.1397 110.4236 112.0811 107.5898 108.8101 107.6316 111.6234 109.9989 111.0606 107.6491 123.3815 119.758 116.8527 121.0459 116.8302 122.1219 122.4738 119.6034 117.9218 105.2999 112.0797 108.7331 112.1815 107.9372 110.3813 118.8446 120.3918 120.7636 118.6406 120.2684 121.0906 110.6166 122.9294 126.4416 119.1637 119.7743 121.0618 107.9101 108.9369 109.6582 108.4543 109.6783 112.1027 115.5756 121.4212 123.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -128.6794 112.153 -5.7645 -62.411 55.8118 176.2279 -171.8 -0.9564 62.5988 -58.8965 -174.9667 -106.4397 132.065 15.9948 1.2391 -179.9714 171.3198 -9.8906 0.4046 -179.2966 -0.9055 -179.6425 0.301 179.9969 171.6203 -67.8165 52.1209 49.1082 169.6713 -70.3913 -70.3339 50.2292 170.1667 59.0768 176.7539 -64.1756 -177.2222 -59.5451 59.5254 -58.6499 59.0273 178.0978 -123.1877 55.7652 112.6994 -68.3477 -4.9488 174.0041 -2.172 178.3568 178.8469 -0.6244 -178.3676 1.2583 0.6524 -179.7217 -179.3996 0.6624 0.0928 -179.8452 -0.1446 179.6329 -179.7765 0.0009 -65.1226 177.6682 56.4248 -178.8662 63.9247 -57.3188 58.2049 -59.0042 179.7524 -179.7225 0.4508 0.2152 -179.6114 179.7487 -0.4256 -0.0268 179.7988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 611 A 588 A 950 611 2335.2367909564 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.29D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.35D-07 NBFU= 586 Berny optimization. local minimum Step number 74 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00223 0.00328 0.00479 0.00535 0.00646 0.00992 0.01235 0.01521 0.02024 0.02057 0.02213 0.02243 0.02280 0.02307 0.02355 0.02396 0.02707 0.02812 0.04072 0.04508 0.04605 0.05019 0.05153 0.05426 0.05672 0.05999 0.06606 0.07215 0.07950 0.08218 0.08613 0.08940 0.11058 0.12074 0.13204 0.14426 0.15357 0.15679 0.15807 0.15863 0.16020 0.16023 0.16796 0.17418 0.18646 0.20183 0.21096 0.22211 0.22883 0.23054 0.23749 0.24032 0.24164 0.24713 0.24994 0.25156 0.26110 0.26299 0.27586 0.28840 0.30133 0.30460 0.30861 0.32093 0.32871 0.33125 0.34083 0.34731 0.34763 0.34970 0.35064 0.35307 0.35504 0.35856 0.35904 0.36050 0.36220 0.36324 0.40740 0.42665 0.44726 0.45040 0.45398 0.46592 0.48360 0.49108 0.49409 0.51004 0.52827 0.53104 0.55159 0.55670 0.57776 0.58997 0.63105 -3.47778154e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33776 3.33035 2.60540 2.60654 2.57914 2.57946 2.76946 2.52159 2.57335 2.75435 2.53930 2.49686 2.50940 2.57400 2.91765 2.88606 2.86636 2.06036 2.05692 2.06094 2.05783 2.05808 2.64572 2.64939 2.63266 2.62571 2.04697 2.90791 2.62196 2.04317 2.62648 2.04462 2.03784 2.05963 2.03848 2.04922 2.12360 1.91062 2.23885 1.79162 1.79046 1.92629 1.93743 1.88361 1.94051 1.86260 1.91096 1.94888 1.87830 1.88204 1.92623 1.92768 1.89901 1.87059 1.87068 1.90835 1.93844 1.95969 1.91332 2.14872 2.09749 2.03549 2.11334 2.03089 2.13884 2.13680 2.08145 2.06485 1.82812 1.96329 1.88498 1.96285 1.87870 1.93990 2.06553 2.10508 2.11256 2.06876 2.10553 2.10887 1.92721 2.14220 2.21371 2.07542 2.08694 2.12082 1.87909 1.90369 1.91592 1.90111 1.91688 1.94583 2.00467 2.12513 2.15335 -2.39293 1.80811 -0.26460 -1.02304 1.03615 -3.13923 -3.01644 -0.01532 1.47146 -0.64503 -2.69096 -1.50118 2.66551 0.61958 0.02022 -3.13279 3.00944 -0.14357 0.00589 -3.12717 -0.01537 3.13823 0.00568 3.13859 -3.01858 -0.93013 1.17048 1.10490 -3.08984 -0.98923 -0.98928 1.09916 -3.08342 1.17222 -3.07296 -0.92365 -2.95304 -0.91503 1.23428 -0.87013 1.16788 -2.96600 -1.79763 1.28338 2.33399 -0.86819 0.28020 -2.92198 -0.02647 3.09842 -3.10948 0.01541 -3.10200 0.02532 -0.01716 3.11015 3.12038 -0.01470 -0.00526 -3.14034 0.00870 -3.13932 -3.11874 0.01642 -1.13556 3.10113 0.98305 -3.10062 1.13606 -0.98201 1.02591 -1.02059 -3.13867 -3.14023 -0.00406 -0.00518 3.13099 3.13853 0.00240 0.00337 -3.13276 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 -0.00003 0.00004 0.00001 -0.00003 0.00007 -0.00005 -0.00000 0.00006 -0.00001 -0.00004 -0.00004 -0.00001 -0.00007 0.00006 -0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00004 0.00001 -0.00002 -0.00008 0.00006 -0.00003 0.00005 0.00003 -0.00004 0.00005 0.00000 -0.00004 -0.00004 -0.00007 0.00010 0.00003 -0.00001 0.00000 0.00004 -0.00009 0.00004 -0.00013 0.00013 0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00005 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00000 -0.00002 -0.00001 0.00003 0.00005 0.00000 -0.00004 0.00004 -0.00005 -0.00000 0.00001 0.00001 -0.00002 -0.00052 -0.00057 -0.00061 0.00013 0.00015 0.00015 0.00012 -0.00001 0.00001 0.00002 -0.00008 0.00016 0.00018 0.00008 0.00001 -0.00007 -0.00013 -0.00020 0.00001 0.00008 -0.00000 0.00007 -0.00000 -0.00008 0.00015 0.00016 0.00022 0.00010 0.00011 0.00017 0.00013 0.00014 0.00020 0.00021 0.00024 0.00025 0.00027 0.00029 0.00030 0.00027 0.00030 0.00030 0.00019 0.00024 0.00022 0.00026 0.00017 0.00022 -0.00003 -0.00010 -0.00008 -0.00015 0.00006 0.00022 0.00010 0.00026 0.00004 0.00009 0.00011 0.00015 -0.00001 0.00002 -0.00017 -0.00014 0.00026 0.00018 0.00021 0.00029 0.00020 0.00024 0.00029 0.00020 0.00023 0.00003 -0.00001 -0.00002 -0.00006 -0.00007 -0.00004 -0.00010 -0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00008 0.00009 0.00001 -0.00003 0.00006 0.00004 0.00002 0.00003 0.00004 -0.00006 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00004 0.00002 -0.00007 0.00004 -0.00001 -0.00002 0.00005 0.00001 -0.00003 -0.00000 -0.00000 0.00011 -0.00009 -0.00016 0.00007 0.00005 -0.00001 0.00007 -0.00002 0.00012 -0.00013 -0.00000 0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00005 -0.00000 -0.00005 -0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00003 -0.00000 -0.00003 -0.00007 -0.00004 0.00006 -0.00003 0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00009 -0.00006 -0.00010 0.00003 0.00007 -0.00002 -0.00000 0.00011 -0.00008 -0.00006 0.00006 -0.00009 -0.00013 -0.00005 -0.00009 -0.00003 -0.00012 0.00007 0.00011 -0.00002 0.00007 -0.00005 -0.00008 -0.00012 0.00000 -0.00003 -0.00007 -0.00004 -0.00008 -0.00012 0.00015 0.00014 0.00015 0.00007 0.00005 0.00007 0.00011 0.00009 0.00011 0.00001 -0.00012 0.00004 -0.00009 0.00004 -0.00008 -0.00007 -0.00005 0.00006 0.00007 0.00008 -0.00003 -0.00004 -0.00015 -0.00007 -0.00003 -0.00009 -0.00005 0.00001 -0.00001 0.00013 0.00010 -0.00002 0.00011 0.00004 -0.00008 0.00005 -0.00002 -0.00003 0.00009 0.00003 0.00000 0.00006 -0.00004 0.00002 0.00003 -0.00003 0.00006 -0.00000 0.00003 0.00004 -0.00006 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00006 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00006 -0.00003 -0.00005 -0.00004 0.00004 0.00002 -0.00012 0.00006 0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00055 -0.00055 -0.00063 0.00005 0.00009 0.00005 0.00015 0.00006 -0.00001 0.00002 0.00004 0.00009 0.00012 0.00014 -0.00008 -0.00020 -0.00017 -0.00029 -0.00003 -0.00004 0.00006 0.00018 -0.00002 -0.00000 0.00010 0.00008 0.00010 0.00010 0.00008 0.00010 0.00009 0.00006 0.00008 0.00036 0.00037 0.00040 0.00034 0.00035 0.00037 0.00037 0.00039 0.00041 0.00020 0.00012 0.00025 0.00017 0.00022 0.00013 -0.00011 -0.00016 -0.00003 -0.00008 0.00014 0.00019 0.00007 0.00011 -0.00003 0.00006 0.00002 0.00011 0.00000 0.00001 -0.00004 -0.00004 0.00024 0.00028 0.00025 0.00020 0.00025 0.00021 0.00025 0.00030 0.00026 0.00003 0.00005 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00007 3.33779 3.33039 2.60534 2.60656 2.57917 2.57944 2.76945 2.52163 2.57337 2.75437 2.53936 2.49686 2.50938 2.57402 2.91762 2.88607 2.86631 2.06036 2.05692 2.06092 2.05784 2.05810 2.64572 2.64938 2.63267 2.62571 2.04698 2.90792 2.62195 2.04317 2.62649 2.04462 2.03783 2.05964 2.03848 2.04923 2.12360 1.91063 2.23883 1.79161 1.79047 1.92624 1.93742 1.88362 1.94054 1.86261 1.91097 1.94894 1.87828 1.88200 1.92619 1.92772 1.89903 1.87046 1.87074 1.90840 1.93847 1.95966 1.91334 2.14871 2.09749 2.03550 2.11333 2.03089 2.13885 2.13680 2.08149 2.06482 1.82816 1.96330 1.88497 1.96282 1.87868 1.93989 2.06552 2.10508 2.11256 2.06876 2.10553 2.10887 1.92720 2.14220 2.21373 2.07542 2.08693 2.12082 1.87907 1.90365 1.91594 1.90112 1.91689 1.94585 2.00467 2.12512 2.15336 -2.39348 1.80757 -0.26523 -1.02299 1.03625 -3.13918 -3.01629 -0.01525 1.47144 -0.64502 -2.69093 -1.50110 2.66563 0.61972 0.02014 -3.13299 3.00927 -0.14386 0.00587 -3.12721 -0.01531 3.13841 0.00566 3.13858 -3.01848 -0.93005 1.17057 1.10500 -3.08976 -0.98913 -0.98920 1.09922 -3.08333 1.17258 -3.07258 -0.92324 -2.95270 -0.91468 1.23466 -0.86976 1.16826 -2.96558 -1.79744 1.28349 2.33424 -0.86801 0.28041 -2.92185 -0.02658 3.09826 -3.10951 0.01533 -3.10185 0.02550 -0.01710 3.11026 3.12035 -0.01465 -0.00524 -3.14023 0.00870 -3.13931 -3.11879 0.01639 -1.13532 3.10141 0.98330 -3.10042 1.13631 -0.98180 1.02616 -1.02030 -3.13841 -3.14020 -0.00401 -0.00524 3.13096 3.13849 0.00233 0.00333 -3.13283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001569 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.346145e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7663 1.7623 1.3787 1.3793 1.3648 1.365 1.4655 1.3344 1.3618 1.4575 1.3437 1.3213 1.3279 1.3621 1.544 1.5272 1.5168 1.0903 1.0885 1.0906 1.089 1.0891 1.4001 1.402 1.3931 1.3895 1.0832 1.5388 1.3875 1.0812 1.3899 1.082 1.0784 1.0899 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.4116 121.6734 109.4707 128.2767 102.652 102.5856 110.3685 111.0068 107.9228 111.1828 106.7192 109.4899 111.6627 107.6189 107.833 110.3648 110.4481 108.8054 107.1767 107.1823 109.3404 111.0645 112.2817 109.6252 123.1124 120.1772 116.6252 121.0853 116.3615 122.5468 122.4296 119.2586 118.307 104.7434 112.4879 108.0013 112.4632 107.6415 111.1479 118.3461 120.6121 121.0407 118.5314 120.6383 120.8293 110.4212 122.7388 126.8364 118.9128 119.5726 121.5139 107.6641 109.0735 109.7743 108.9255 109.8289 111.4881 114.859 121.7609 123.3782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -137.1046 103.5973 -15.1607 -58.6157 59.3673 -179.8647 -172.8293 -0.8775 84.3084 -36.9577 -154.1809 -86.0115 152.7224 35.4992 1.1587 -179.4957 172.4285 -8.226 0.3376 -179.1735 -0.8805 179.8073 0.3256 179.8278 -172.9518 -53.2927 67.0634 63.3062 -177.0347 -56.6787 -56.6819 62.9773 -176.6667 67.1631 -176.0675 -52.921 -169.1967 -52.4273 70.7192 -49.855 66.9144 -169.9391 -102.9969 73.5321 133.7277 -49.7434 16.054 -167.4171 -1.5168 177.5265 -178.1604 0.8829 -177.7312 1.4505 -0.9832 178.1984 178.7844 -0.8424 -0.3012 -179.928 0.4983 -179.8698 -178.6908 0.9411 -65.0627 177.6815 56.3249 -177.6526 65.0915 -56.2651 58.78 -58.4758 -179.8324 -179.9217 -0.2328 -0.2966 179.3923 179.8242 0.1373 0.1931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0421393940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337076 0.000000 6.768131 9.120572 0.000000 6.643744 8.759448 2.158891 0.000000 7.094147 10.779343 2.769071 3.506173 0.000000 6.970660 10.453791 3.507613 2.737393 2.185505 0.000000 4.899704 8.105999 2.231631 2.235171 2.723595 2.722372 0.000000 4.214278 6.381263 6.100712 4.649430 6.582332 5.241059 4.274114 0.000000 3.792236 6.735080 6.884999 5.613451 6.945686 5.670105 4.828770 1.334546 0.000000 5.100567 6.040591 8.178779 6.663373 8.749103 7.326137 6.416794 2.173163 2.244666 0.000000 3.124267 6.031149 4.262625 3.609919 5.050474 4.497351 2.408601 2.448944 3.006420 4.350094 0.000000 4.268640 6.704695 4.660767 3.274365 5.291583 4.098463 2.906709 1.442677 2.423594 3.570547 1.535052 0.000000 4.060240 6.699220 2.853154 2.801010 4.100570 4.052343 1.438399 3.797332 4.465037 5.768730 1.523037 2.535006 0.000000 2.725015 4.523246 5.252282 4.720332 6.423648 5.978321 3.731457 2.833063 3.377346 4.092273 1.508816 2.512833 2.471061 0.000000 1.731848 3.974738 6.336099 6.017523 7.284969 6.995875 4.720668 3.605097 3.693324 4.396201 2.554900 3.638666 3.523464 1.392482 0.000000 3.992363 3.975525 5.490748 4.812741 7.130225 6.598107 4.416841 3.310291 4.183388 4.235740 2.511696 3.028140 3.089649 1.394226 2.374186 0.000000 6.199439 8.952806 1.356565 1.359212 2.344367 2.338169 1.333964 5.045886 5.777961 7.181157 3.488465 3.615989 2.387336 4.729935 5.860405 5.125053 0.000000 2.663646 2.687990 7.412959 7.119431 8.588871 8.320933 5.990564 4.555314 4.663863 4.807179 3.833335 4.777505 4.693163 2.433150 1.387830 2.761074 7.057884 0.000000 4.497417 2.697941 6.691166 6.116357 8.452697 7.980800 5.747826 4.320574 5.064794 4.658481 3.802445 4.321352 4.370008 2.434480 2.766774 1.382899 6.448078 2.409270 0.000000 4.953339 5.941936 6.995958 5.426607 7.763913 6.357520 5.381056 1.332138 2.180862 1.310843 3.446772 2.494739 4.731689 3.342082 4.034801 3.349590 6.033487 4.628918 4.035638 0.000000 3.955233 1.727827 7.553904 7.145495 9.094680 8.737555 6.409089 4.839646 5.253735 4.914942 4.303450 5.036467 5.021746 2.795450 2.385191 2.380213 7.294802 1.382617 1.384684 4.612621 0.000000 7.111957 10.355103 2.345816 2.336214 1.350956 1.352018 2.351661 5.849517 6.406253 8.000778 4.596160 4.522254 3.713186 5.987677 7.037168 6.514619 1.527078 8.316102 7.868774 6.930594 8.666067 0.000000 4.385531 6.504476 8.041968 6.677607 8.238710 6.893083 6.057186 2.056876 1.307683 1.345232 4.054258 3.442879 5.553292 4.030621 4.141529 4.599132 6.969543 4.779574 5.185976 2.061727 5.251094 7.648934 0.000000 2.543844 6.493537 4.722941 4.257101 4.952417 4.502330 2.615848 2.749729 2.806396 4.579182 1.090436 2.130269 2.126762 2.133257 2.639660 3.399844 3.876019 4.023487 4.563951 3.914002 4.793871 4.727342 3.960103 0.000000 4.795560 7.762975 4.491027 3.017783 4.614188 3.175698 2.654141 2.069055 2.711594 4.195237 2.169646 1.088499 2.849983 3.450094 4.483720 4.077201 3.255329 5.715634 5.394981 3.232504 6.079967 3.827407 3.868617 2.403225 0.000000 5.097662 6.716122 4.479501 2.848092 5.551762 4.313068 3.197486 2.048143 3.285663 3.867688 2.191107 1.089546 2.754414 2.873118 4.173458 2.878933 3.558611 5.145947 4.147100 2.600729 5.117384 4.595564 4.088240 3.052774 1.757482 0.000000 3.775291 6.567334 3.141727 3.701490 4.353635 4.767817 2.051077 4.594790 5.091402 6.445864 2.154830 3.477020 1.090010 2.705493 3.411656 3.430759 3.029458 4.508035 4.521244 5.513943 4.959776 4.274115 6.150137 2.449570 3.811985 3.778856 0.000000 4.827669 6.533663 2.681970 2.498867 4.586963 4.463835 2.101933 4.096323 5.006921 5.949114 2.169435 2.828507 1.091700 2.722003 3.941607 2.809625 2.491248 4.909194 4.041228 4.794328 4.934311 3.992377 5.975391 3.047248 3.289337 2.612584 1.761105 0.000000 4.868613 4.816389 4.976162 4.084965 6.806104 6.156743 4.176827 3.374725 4.487991 4.486289 2.703446 2.846760 2.991542 2.146841 3.363736 1.083102 4.625231 3.843968 2.118556 3.380920 3.352691 6.032761 4.975860 3.751594 3.830199 2.325457 3.565931 2.407067 0.000000 2.784672 2.837373 8.291976 8.097690 9.317301 9.131507 6.811595 5.359582 5.248843 5.412518 4.701126 5.683283 5.570026 3.408074 2.147575 3.841910 7.945391 1.080850 3.390393 5.438788 2.146772 9.148685 5.258858 4.702647 6.562642 6.143271 5.270608 5.879377 4.924814 0.000000 5.578076 2.859025 7.113534 6.472667 9.089790 8.570086 6.425502 4.997476 5.869221 5.172214 4.653203 4.987113 5.078041 3.407687 3.847411 2.141700 6.958854 3.392089 1.080686 4.515876 2.151906 8.411472 5.900962 5.508514 6.056028 4.602058 5.289081 4.551693 2.434916 4.288628 0.000000 5.653086 5.878290 6.896767 5.245616 7.982760 6.576357 5.574490 2.121205 3.206791 2.135591 3.808178 2.822039 4.861718 3.606713 4.485178 3.195927 6.041608 4.949170 3.800306 1.078431 4.636701 7.034883 3.119440 4.502688 3.620362 2.484277 5.693755 4.678555 2.964683 5.852354 4.040301 0.000000 8.145125 11.106700 2.620476 2.613930 2.001310 2.002464 3.298523 6.639783 7.294384 8.750245 5.505589 5.310950 4.553361 6.842804 7.965367 7.218795 2.184967 9.202586 8.551298 7.627724 9.447064 1.090423 8.497232 5.741074 4.632596 5.209092 5.129415 4.629802 6.615842 10.075725 8.993097 7.618264 0.000000 4.657229 6.948731 8.949436 7.655692 8.955511 7.645760 6.884625 3.095815 2.084309 2.134000 4.907910 4.428256 6.419934 4.842584 4.698699 5.501102 7.861421 5.231898 5.972431 3.103551 5.834124 8.459524 1.078687 4.639145 4.759090 5.141168 6.928268 6.925751 5.973455 5.512722 6.716665 4.132433 9.343141 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3395999 0.1177442 0.1069315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394777 0.000000 7.077890 9.276926 0.000000 6.807344 9.120117 2.184338 0.000000 7.237181 10.837919 2.787331 3.543063 0.000000 6.962350 10.692433 3.544910 2.779052 2.203752 0.000000 5.068832 8.201968 2.255827 2.256007 2.762365 2.757105 0.000000 3.604707 6.681946 6.156533 4.810015 6.555250 5.291034 4.208479 0.000000 3.645517 7.617493 6.737661 5.443961 6.568171 5.213482 4.613259 1.361761 0.000000 3.924911 6.542963 8.318080 6.982477 8.619327 7.319001 6.326892 2.194131 2.261473 0.000000 3.150146 6.083456 4.273792 3.736291 5.090562 4.635912 2.408781 2.483872 3.254778 4.341637 0.000000 3.985700 6.749977 4.743858 3.450484 5.465563 4.371681 2.952880 1.457537 2.462351 3.608990 1.543953 0.000000 4.391169 6.798143 2.832416 2.838871 4.140204 4.136926 1.465533 3.816421 4.556308 5.815240 1.527238 2.521443 0.000000 2.762861 4.567769 5.308582 4.941635 6.452611 6.142259 3.760574 3.001861 3.952777 4.257753 1.516814 2.522608 2.511438 0.000000 1.766268 4.010229 6.515555 6.236512 7.355543 7.098064 4.814530 3.455252 4.119621 4.045033 2.565360 3.500111 3.706815 1.400053 0.000000 4.036578 4.015892 5.459653 5.104277 7.132300 6.852054 4.410498 3.833244 5.007141 4.994168 2.530664 3.202623 2.993004 1.401995 2.384337 0.000000 6.376618 9.142207 1.378719 1.379324 2.367114 2.365082 1.334370 5.080084 5.536524 7.265538 3.531283 3.735069 2.393519 4.823228 6.002055 5.211263 0.000000 2.691801 2.719447 7.606842 7.388184 8.655477 8.452514 6.089486 4.524941 5.247062 4.639071 3.852776 4.680144 4.859862 2.449422 1.393145 2.779040 7.221939 0.000000 4.540464 2.730446 6.704770 6.440845 8.459137 8.239685 5.765741 4.822226 5.978180 5.498548 3.825393 4.455202 4.326491 2.446529 2.775746 1.389466 6.564143 2.423394 0.000000 3.762893 5.972091 7.227506 5.891423 7.846548 6.616519 5.380550 1.343742 2.209051 1.327917 3.337666 2.521220 4.736542 3.249673 3.401756 3.839769 6.254509 4.110569 4.484478 0.000000 3.987974 1.762348 7.665742 7.452212 9.124683 8.934355 6.467125 5.094634 6.060873 5.324801 4.321215 5.048467 5.085811 2.805434 2.387778 2.388970 7.439623 1.387480 1.389872 4.586448 0.000000 7.217245 10.534406 2.362215 2.357314 1.364820 1.364991 2.372768 5.884265 6.032958 8.020967 4.672303 4.722535 3.749907 6.090186 7.147978 6.642221 1.538798 8.446794 8.012036 7.166834 8.804064 0.000000 3.802494 7.487419 7.988082 6.680356 7.866803 6.515679 5.865646 2.094839 1.321279 1.362104 4.221305 3.494772 5.648948 4.538245 4.377329 5.528909 6.822960 5.252200 6.258065 2.099272 6.119700 7.354221 0.000000 2.594798 6.551393 4.639724 4.274147 4.867272 4.509307 2.516999 2.685464 2.989322 4.369380 1.090295 2.146765 2.116427 2.143128 2.667052 3.411868 3.805114 4.055074 4.583777 3.640674 4.816547 4.674219 3.974108 0.000000 4.668866 7.818863 4.363461 2.855829 4.736493 3.378008 2.573171 2.066304 2.599627 4.231845 2.176748 1.088477 2.714449 3.466402 4.436279 4.162552 3.160351 5.688721 5.471115 3.315952 6.101746 3.895462 3.825140 2.501058 0.000000 4.732456 6.549748 4.834804 3.383478 6.018436 4.910153 3.468674 2.070611 3.296968 3.959025 2.179387 1.090601 2.826361 2.748467 3.885068 2.921235 3.987094 4.858722 4.112866 2.700440 4.929539 5.128275 4.147221 3.057252 1.771870 0.000000 4.392903 6.608443 3.013691 3.679814 4.335243 4.818742 2.067975 4.640270 5.315622 6.483901 2.171126 3.477705 1.088958 2.713843 3.704085 3.157246 2.971928 4.742075 4.316660 5.460363 4.971506 4.249750 6.337044 2.504793 3.745006 3.796148 0.000000 5.195525 6.811071 2.675730 2.458485 4.603041 4.471435 2.095495 4.137134 5.082061 6.143510 2.186297 2.736791 1.089091 2.875090 4.228983 2.852843 2.462836 5.220795 4.161128 4.936249 5.168957 3.979536 6.140246 3.042698 2.960272 2.608848 1.780058 0.000000 4.909335 4.858971 4.825771 4.387636 6.783525 6.467185 4.118411 4.077052 5.322576 5.511517 2.718808 3.152631 2.751315 2.150215 3.372185 1.083211 4.669302 3.861958 2.128701 4.244844 3.364275 6.160679 5.991532 3.753426 3.965173 2.614342 3.074185 2.230630 0.000000 2.804905 2.864153 8.541153 8.355758 9.402912 9.223735 6.934470 5.178914 5.706835 4.926257 4.719177 5.527290 5.786455 3.424682 2.154968 3.860200 8.125756 1.081197 3.405016 4.672295 2.154338 9.277454 5.522072 4.738138 6.505073 5.795855 5.615967 6.233729 4.943072 0.000000 5.622231 2.878152 7.077599 6.828584 9.084029 8.879692 6.428393 5.638501 6.868701 6.305748 4.682905 5.190956 4.982271 3.423560 3.857696 2.152565 7.070492 3.403960 1.081967 5.250242 2.154933 8.569898 7.147099 5.530762 6.169170 4.664425 4.972735 4.609970 2.454661 4.300055 0.000000 4.220098 5.298831 7.308361 6.006194 8.291537 7.150786 5.682409 2.129760 3.235528 2.154835 3.556205 2.843502 4.822281 3.136936 3.403093 3.327886 6.478796 3.852100 3.784113 1.078378 4.011152 7.554302 3.156798 4.107392 3.774197 2.630854 5.506870 4.826632 3.699169 4.517898 4.417597 0.000000 8.257698 11.324278 2.619578 2.612792 2.014236 2.015045 3.309872 6.715548 6.920577 8.866456 5.581864 5.517738 4.568871 6.959719 8.092030 7.370613 2.187351 9.357967 8.727086 7.971084 9.616906 1.089909 8.236990 5.689488 4.667289 5.773781 5.067294 4.593542 6.769279 10.229092 9.190442 8.298265 0.000000 4.306140 8.266766 8.804555 7.527852 8.404439 7.037391 6.630584 3.135001 2.099973 2.153067 5.134350 4.481819 6.538618 5.481858 5.175480 6.539173 7.598112 6.003237 7.228979 3.140957 6.974848 7.976189 1.078718 4.731095 4.686366 5.189802 7.183281 7.103934 7.039731 6.121815 8.142755 4.170016 8.870922 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245220 0.1186578 0.1002381 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.4158197337 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412875096 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.6931034496 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411850156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2301.0544587454 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409764144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2298.5436746065 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408231648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.2617328306 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408552938 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.6383835725 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408700360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.6770451928 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408734794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2286.8681019093 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417544396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2298.8396066631 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417234332 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.6157010620 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408946960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.6710412384 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0414511837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.1899374581 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412533968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2300.7962248242 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409628306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.6594924055 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0413557537 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.1570118401 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412364400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2300.7176352117 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411561536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2301.0228872357 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0410546574 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.4226876514 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411224148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2301.5663256592 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411942166 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.6169669654 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0415220264 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2314.6521842347 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432081249 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.1866675653 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412615532 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2301.2752605927 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411832579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.3805608769 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0427019479 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2301.4851065267 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412717627 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.2680218239 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0413755286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.2569880623 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0413912405 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.0586370427 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0415765216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2315.3797725170 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0427095139 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2334.7630424888 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446384469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2322.7875629948 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432506626 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.8826136725 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424373115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.6573976265 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422200115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.0753842867 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0415821978 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.0604086450 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0415771304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2331.0574955829 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446467410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2312.1111831718 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0419730580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.3167877637 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416912528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2342.5404384027 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451747531 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.9954616015 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418739554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.6906202196 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417322527 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2317.9048138181 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424024719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2313.1193750456 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0421522858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2303.9086198917 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0414907940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2307.6205933682 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417289622 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2318.3305617084 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422348089 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2315.2974412314 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0423780969 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.7347884585 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418197095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2306.5653525405 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0415392579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.3124500044 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0426011912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2305.6918565175 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417544098 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.0994948661 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418002022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2313.0630719487 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424973364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2312.3188957919 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0423208849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.1916665934 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424438180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0982156204 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0420091526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2327.7064839873 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434106879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2313.2675898253 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424530608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2310.1586930759 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0421122660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.9856159822 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422004599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2313.2036412510 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0423518252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2308.5590713466 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0421741447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.0173349434 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0419380905 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2309.9516869850 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0421523128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.8331126199 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422361581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2312.0333792561 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422571529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2312.0235769087 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0423012160 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.6005285793 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422862107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.3583459620 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422565073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.5584164935 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422761049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.5453427659 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422976462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.5179206469 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0423036949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.4832533417 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422976718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.80D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 598 598 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24246257683 -2061.40599376719 -0.163531190360 -2061.65087077657 -0.244877009387 -2061.66175722249 -0.010886445915 -2061.66937866779 -0.007621445297 -2061.66978166666 -0.000402998870 -2061.66982398222 -0.000042315560 -2061.66982616133 -0.000002179118 -2061.66982642018 -0.000000258847 -2061.66982646511 -0.000000044924 -2061.66982646710 -0.000000001999 -2061.66982646763 -0.000000000528 -2061.66982646756 0.000000000072 -2061.66982646759 -0.000000000025 -2061.66982647 14 2.056133991192e+03 -9.536723755567e+03 3.083716379242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.19933807e+00 -1.52987283e+00 -1.75821172e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001944630 -0.005847514 -0.014437711 -0.013322232 0.007977068 0.001697893 0.006282258 0.013898125 0.000398558 -0.003946867 -0.002565890 0.013202439 0.004647641 0.001817487 -0.010752657 -0.003124964 -0.011156450 0.000307907 0.004041236 -0.007372710 -0.006779010 0.008533043 0.004793094 0.007424600 0.005961312 -0.006509502 -0.016063414 -0.014349986 -0.004001716 0.004743493 0.000709712 -0.000696999 -0.002934695 0.008749584 0.001390488 0.003977617 -0.008547427 0.009076263 0.001120844 0.001982057 0.000238159 0.000597687 -0.001689836 0.003196097 0.006174078 0.002158366 0.001106286 0.004928187 -0.003465299 -0.003540680 -0.004786610 -0.003647155 0.000443842 -0.003958260 0.000221254 0.001786119 0.004503323 0.003295735 0.008207686 0.014449099 0.006829655 -0.004078512 -0.000899329 0.004836013 0.002650545 0.006679276 -0.012516647 -0.010837325 -0.009271755 0.000775492 0.000517567 0.000857960 0.001011295 -0.000012661 -0.000949932 -0.000326887 0.001256697 -0.000039354 0.000860974 -0.000468469 -0.001023902 0.002739341 -0.002482711 0.001025183 0.000864713 -0.000829381 -0.000160456 -0.000445303 0.000092317 -0.000464106 -0.000837261 0.000739903 0.000651542 0.000615024 0.000683553 -0.000546206 -0.000596831 0.000908101 0.000724230 -0.000242641 -0.000378877 -0.000396520 0.016063414 0.005691250 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67575193377 -2061.67576115792 -0.000009224143 -2061.67576116896 -0.000000011041 -2061.67576128259 -0.000000113632 -2061.67576128632 -0.000000003733 -2061.67576128711 -0.000000000782 -2061.67576128719 -0.000000000080 -2061.67576128732 -0.000000000130 -2061.67576128714 0.000000000178 -2061.67576129 9 2.055415895370e+03 -9.488625428902e+03 3.060083675341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT558674.900S Wed Aug 25 10:52:24 2021 6.72280706e-01 -2.42135672e+00 -1.46692531e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6757613 3.435E-9 5.976E-6 -4.0242812,-4.4113077,8.4355889,-2.5493127,6.3635892,2.5606717 C01 [X(C13H11Cl2F4N3O1)] 1.1732703 2.0325557 1.7201609 0.000002764 -0.000007674 -0.000003656 -0.000006781 -0.000003222 0.000001161 -0.000003014 -0.000004316 0.000000379 0.000000394 -0.000000530 0.000002381 0.000002695 0.000009959 -0.000007930 0.000003972 0.000010209 -0.000001495 -0.000013526 0.000001020 -0.000008071 0.000012159 -0.000005960 -0.000000514 0.000003238 -0.000003276 -0.000002493 0.000006750 0.000008044 -0.000008974 -0.000001181 -0.000007213 0.000002760 -0.000003534 0.000021810 -0.000011339 -0.000000589 0.000005015 0.000003344 0.000007253 -0.000000714 0.000000983 0.000001011 0.000000345 -0.000000433 0.000001092 -0.000008839 -0.000002711 0.000011506 0.000018955 0.000009948 -0.000001701 0.000001931 -0.000001131 -0.000001527 -0.000002419 0.000005250 -0.000013265 -0.000009935 -0.000002147 -0.000006077 -0.000009248 -0.000003205 -0.000000901 -0.000004244 0.000011857 0.000002579 -0.000004851 0.000001781 -0.000000851 0.000001128 -0.000000110 0.000001158 0.000001874 -0.000000090 0.000000883 -0.000006550 0.000000577 -0.000000785 0.000003663 0.000004505 -0.000005419 0.000005758 0.000005111 -0.000002399 0.000000689 0.000002589 -0.000001424 -0.000004246 -0.000000200 -0.000003556 -0.000003968 0.000001896 0.000001468 -0.000008135 0.000000947 0.000001417 0.000006055 0.000004303 0.000006195 -0.000001115 -0.000005276 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization tetraconazole CONF263 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF263 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF263/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7663 1.7623 1.3787 1.3793 1.3648 1.365 1.4655 1.3344 1.3618 1.4575 1.3437 1.3213 1.3279 1.3621 1.544 1.5272 1.5168 1.0903 1.0885 1.0906 1.089 1.0891 1.4001 1.402 1.3931 1.3895 1.0832 1.5388 1.3875 1.0812 1.3899 1.082 1.0784 1.0899 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.4116 121.6734 109.4707 128.2767 102.652 102.5856 110.3685 111.0068 107.9228 111.1828 106.7192 109.4899 111.6627 107.6189 107.833 110.3648 110.4481 108.8054 107.1767 107.1823 109.3404 111.0645 112.2817 109.6252 123.1124 120.1772 116.6252 121.0853 116.3615 122.5468 122.4296 119.2586 118.307 104.7434 112.4879 108.0013 112.4632 107.6415 111.1479 118.3461 120.6121 121.0407 118.5314 120.6383 120.8293 110.4212 122.7388 126.8364 118.9128 119.5726 121.5139 107.6641 109.0735 109.7743 108.9255 109.8289 111.4881 114.859 121.7609 123.3782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -137.1046 103.5973 -15.1607 -58.6157 59.3673 -179.8647 -172.8293 -0.8775 84.3084 -36.9577 -154.1809 -86.0115 152.7224 35.4992 1.1587 -179.4957 172.4285 -8.226 0.3376 -179.1735 -0.8805 179.8073 0.3256 179.8278 -172.9518 -53.2927 67.0634 63.3062 -177.0347 -56.6787 -56.6819 62.9773 -176.6667 67.1631 -176.0675 -52.921 -169.1967 -52.4273 70.7192 -49.855 66.9144 -169.9391 -102.9969 73.5321 133.7277 -49.7434 16.054 -167.4171 -1.5168 177.5265 -178.1604 0.8829 -177.7312 1.4505 -0.9832 178.1984 178.7844 -0.8424 -0.3012 -179.928 0.4983 -179.8698 -178.6908 0.9411 -65.0627 177.6815 56.3249 -177.6526 65.0915 -56.2651 58.78 -58.4758 -179.8324 -179.9217 -0.2328 -0.2966 179.3923 179.8242 0.1373 0.1931 -179.4938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00141 0.00319 0.00389 0.00514 0.00604 0.00688 0.01021 0.01362 0.01528 0.01667 0.01721 0.02040 0.02228 0.02422 0.02471 0.02676 0.02918 0.03130 0.03660 0.04290 0.04454 0.04559 0.04867 0.05047 0.05545 0.05827 0.05853 0.06805 0.07012 0.07309 0.08445 0.09058 0.09940 0.10265 0.11183 0.11304 0.11904 0.12007 0.12455 0.12707 0.13774 0.14913 0.15078 0.15371 0.16262 0.17258 0.18163 0.18314 0.19066 0.19666 0.19941 0.20472 0.21076 0.21685 0.22392 0.22412 0.23668 0.24108 0.24925 0.24991 0.25221 0.25315 0.26503 0.27035 0.29439 0.29719 0.31021 0.32537 0.32996 0.33134 0.33944 0.34147 0.34428 0.34622 0.34801 0.35207 0.35268 0.35521 0.36297 0.36470 0.36489 0.37105 0.37389 0.37436 0.37867 0.40006 0.41685 0.41890 0.43020 0.44331 0.46432 0.48589 0.48734 0.50562 0.51149 0.54816 Angle between quadratic step and forces= 78.74 degrees. 1 2 0.00071409 0.00000028 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33776 3.33035 2.60540 2.60654 2.57914 2.57946 2.76946 2.52159 2.57335 2.75435 2.53930 2.49686 2.50940 2.57400 2.91765 2.88606 2.86636 2.06036 2.05692 2.06094 2.05783 2.05808 2.64572 2.64939 2.63266 2.62571 2.04697 2.90791 2.62196 2.04317 2.62648 2.04462 2.03784 2.05963 2.03848 2.04922 2.12360 1.91062 2.23885 1.79162 1.79046 1.92629 1.93743 1.88361 1.94051 1.86260 1.91096 1.94888 1.87830 1.88204 1.92623 1.92768 1.89901 1.87059 1.87068 1.90835 1.93844 1.95969 1.91332 2.14872 2.09749 2.03549 2.11334 2.03089 2.13884 2.13680 2.08145 2.06485 1.82812 1.96329 1.88498 1.96285 1.87870 1.93990 2.06553 2.10508 2.11256 2.06876 2.10553 2.10887 1.92721 2.14220 2.21371 2.07542 2.08694 2.12082 1.87909 1.90369 1.91592 1.90111 1.91688 1.94583 2.00467 2.12513 2.15335 -2.39293 1.80811 -0.26460 -1.02304 1.03615 -3.13923 -3.01644 -0.01532 1.47146 -0.64503 -2.69096 -1.50118 2.66551 0.61958 0.02022 -3.13279 3.00944 -0.14357 0.00589 -3.12717 -0.01537 3.13823 0.00568 3.13859 -3.01858 -0.93013 1.17048 1.10490 -3.08984 -0.98923 -0.98928 1.09916 -3.08342 1.17222 -3.07296 -0.92365 -2.95304 -0.91503 1.23428 -0.87013 1.16788 -2.96600 -1.79763 1.28338 2.33399 -0.86819 0.28020 -2.92198 -0.02647 3.09842 -3.10948 0.01541 -3.10200 0.02532 -0.01716 3.11015 3.12038 -0.01470 -0.00526 -3.14034 0.00870 -3.13932 -3.11874 0.01642 -1.13556 3.10113 0.98305 -3.10062 1.13606 -0.98201 1.02591 -1.02059 -3.13867 -3.14023 -0.00406 -0.00518 3.13099 3.13853 0.00240 0.00337 -3.13276 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00003 -0.00000 -0.00003 -0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00000 0.00004 0.00009 -0.00000 -0.00001 0.00010 -0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00014 0.00005 0.00004 0.00006 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00003 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00080 -0.00082 -0.00088 0.00002 0.00006 0.00001 0.00009 0.00001 -0.00006 -0.00008 -0.00001 0.00003 0.00001 0.00008 -0.00003 -0.00012 -0.00012 -0.00020 0.00001 -0.00003 0.00004 0.00013 -0.00003 0.00001 0.00028 0.00031 0.00025 0.00025 0.00028 0.00022 0.00024 0.00027 0.00021 0.00065 0.00066 0.00069 0.00063 0.00064 0.00068 0.00066 0.00067 0.00071 0.00059 0.00053 0.00067 0.00061 0.00062 0.00056 -0.00004 -0.00008 0.00001 -0.00003 0.00009 0.00013 0.00004 0.00007 -0.00005 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00021 0.00022 0.00020 0.00018 0.00019 0.00016 0.00022 0.00023 0.00020 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00002 0.00002 -0.00005 -0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00003 -0.00000 -0.00003 -0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00000 0.00004 0.00009 -0.00000 -0.00001 0.00010 -0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00014 0.00005 0.00004 0.00006 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00003 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00080 -0.00082 -0.00088 0.00002 0.00006 0.00001 0.00009 0.00001 -0.00006 -0.00008 -0.00001 0.00003 0.00001 0.00008 -0.00003 -0.00012 -0.00012 -0.00020 0.00001 -0.00003 0.00004 0.00013 -0.00003 0.00001 0.00028 0.00031 0.00025 0.00025 0.00028 0.00022 0.00024 0.00027 0.00021 0.00065 0.00066 0.00069 0.00063 0.00064 0.00068 0.00066 0.00067 0.00071 0.00059 0.00053 0.00067 0.00061 0.00062 0.00056 -0.00004 -0.00008 0.00001 -0.00003 0.00009 0.00013 0.00004 0.00007 -0.00005 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00021 0.00022 0.00020 0.00018 0.00019 0.00016 0.00022 0.00023 0.00020 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 3.33779 3.33037 2.60535 2.60654 2.57918 2.57943 2.76945 2.52163 2.57336 2.75436 2.53934 2.49685 2.50937 2.57400 2.91761 2.88607 2.86631 2.06036 2.05693 2.06093 2.05783 2.05811 2.64573 2.64938 2.63267 2.62572 2.04698 2.90793 2.62196 2.04317 2.62649 2.04462 2.03784 2.05963 2.03848 2.04926 2.12362 1.91061 2.23884 1.79162 1.79046 1.92618 1.93743 1.88364 1.94060 1.86260 1.91094 1.94898 1.87830 1.88201 1.92620 1.92769 1.89898 1.87045 1.87074 1.90839 1.93850 1.95967 1.91332 2.14869 2.09751 2.03550 2.11332 2.03091 2.13885 2.13679 2.08149 2.06482 1.82815 1.96329 1.88498 1.96284 1.87868 1.93988 2.06553 2.10508 2.11256 2.06876 2.10553 2.10888 1.92722 2.14219 2.21371 2.07543 2.08693 2.12082 1.87909 1.90367 1.91592 1.90113 1.91688 1.94583 2.00467 2.12512 2.15336 -2.39373 1.80729 -0.26548 -1.02302 1.03621 -3.13922 -3.01635 -0.01530 1.47139 -0.64511 -2.69098 -1.50116 2.66552 0.61966 0.02019 -3.13291 3.00933 -0.14377 0.00590 -3.12720 -0.01533 3.13836 0.00565 3.13860 -3.01829 -0.92982 1.17073 1.10515 -3.08956 -0.98901 -0.98904 1.09943 -3.08320 1.17286 -3.07230 -0.92295 -2.95241 -0.91439 1.23496 -0.86947 1.16855 -2.96529 -1.79705 1.28391 2.33466 -0.86758 0.28082 -2.92142 -0.02652 3.09834 -3.10947 0.01538 -3.10190 0.02544 -0.01712 3.11022 3.12033 -0.01470 -0.00527 -3.14029 0.00869 -3.13931 -3.11879 0.01640 -1.13535 3.10135 0.98325 -3.10045 1.13625 -0.98185 1.02612 -1.02037 -3.13846 -3.14022 -0.00402 -0.00522 3.13098 3.13853 0.00236 0.00336 -3.13281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003021 0.000714 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.432860e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.4832533417 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422976718 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.394777 0.000000 7.077890 9.276926 0.000000 6.807344 9.120117 2.184338 0.000000 7.237181 10.837919 2.787331 3.543063 0.000000 6.962350 10.692433 3.544910 2.779052 2.203752 0.000000 5.068832 8.201968 2.255827 2.256007 2.762365 2.757105 0.000000 3.604707 6.681946 6.156533 4.810015 6.555250 5.291034 4.208479 0.000000 3.645517 7.617493 6.737661 5.443961 6.568171 5.213482 4.613259 1.361761 0.000000 3.924911 6.542963 8.318080 6.982477 8.619327 7.319001 6.326892 2.194131 2.261473 0.000000 3.150146 6.083456 4.273792 3.736291 5.090562 4.635912 2.408781 2.483872 3.254778 4.341637 0.000000 3.985700 6.749977 4.743858 3.450484 5.465563 4.371681 2.952880 1.457537 2.462351 3.608990 1.543953 0.000000 4.391169 6.798143 2.832416 2.838871 4.140204 4.136926 1.465533 3.816421 4.556308 5.815240 1.527238 2.521443 0.000000 2.762861 4.567769 5.308582 4.941635 6.452611 6.142259 3.760574 3.001861 3.952777 4.257753 1.516814 2.522608 2.511438 0.000000 1.766268 4.010229 6.515555 6.236512 7.355543 7.098064 4.814530 3.455252 4.119621 4.045033 2.565360 3.500111 3.706815 1.400053 0.000000 4.036578 4.015892 5.459653 5.104277 7.132300 6.852054 4.410498 3.833244 5.007141 4.994168 2.530664 3.202623 2.993004 1.401995 2.384337 0.000000 6.376618 9.142207 1.378719 1.379324 2.367114 2.365082 1.334370 5.080084 5.536524 7.265538 3.531283 3.735069 2.393519 4.823228 6.002055 5.211263 0.000000 2.691801 2.719447 7.606842 7.388184 8.655477 8.452514 6.089486 4.524941 5.247062 4.639071 3.852776 4.680144 4.859862 2.449422 1.393145 2.779040 7.221939 0.000000 4.540464 2.730446 6.704770 6.440845 8.459137 8.239685 5.765741 4.822226 5.978180 5.498548 3.825393 4.455202 4.326491 2.446529 2.775746 1.389466 6.564143 2.423394 0.000000 3.762893 5.972091 7.227506 5.891423 7.846548 6.616519 5.380550 1.343742 2.209051 1.327917 3.337666 2.521220 4.736542 3.249673 3.401756 3.839769 6.254509 4.110569 4.484478 0.000000 3.987974 1.762348 7.665742 7.452212 9.124683 8.934355 6.467125 5.094634 6.060873 5.324801 4.321215 5.048467 5.085811 2.805434 2.387778 2.388970 7.439623 1.387480 1.389872 4.586448 0.000000 7.217245 10.534406 2.362215 2.357314 1.364820 1.364991 2.372768 5.884265 6.032958 8.020967 4.672303 4.722535 3.749907 6.090186 7.147978 6.642221 1.538798 8.446794 8.012036 7.166834 8.804064 0.000000 3.802494 7.487419 7.988082 6.680356 7.866803 6.515679 5.865646 2.094839 1.321279 1.362104 4.221305 3.494772 5.648948 4.538245 4.377329 5.528909 6.822960 5.252200 6.258065 2.099272 6.119700 7.354221 0.000000 2.594798 6.551393 4.639724 4.274147 4.867272 4.509307 2.516999 2.685464 2.989322 4.369380 1.090295 2.146765 2.116427 2.143128 2.667052 3.411868 3.805114 4.055074 4.583777 3.640674 4.816547 4.674219 3.974108 0.000000 4.668866 7.818863 4.363461 2.855829 4.736493 3.378008 2.573171 2.066304 2.599627 4.231845 2.176748 1.088477 2.714449 3.466402 4.436279 4.162552 3.160351 5.688721 5.471115 3.315952 6.101746 3.895462 3.825140 2.501058 0.000000 4.732456 6.549748 4.834804 3.383478 6.018436 4.910153 3.468674 2.070611 3.296968 3.959025 2.179387 1.090601 2.826361 2.748467 3.885068 2.921235 3.987094 4.858722 4.112866 2.700440 4.929539 5.128275 4.147221 3.057252 1.771870 0.000000 4.392903 6.608443 3.013691 3.679814 4.335243 4.818742 2.067975 4.640270 5.315622 6.483901 2.171126 3.477705 1.088958 2.713843 3.704085 3.157246 2.971928 4.742075 4.316660 5.460363 4.971506 4.249750 6.337044 2.504793 3.745006 3.796148 0.000000 5.195525 6.811071 2.675730 2.458485 4.603041 4.471435 2.095495 4.137134 5.082061 6.143510 2.186297 2.736791 1.089091 2.875090 4.228983 2.852843 2.462836 5.220795 4.161128 4.936249 5.168957 3.979536 6.140246 3.042698 2.960272 2.608848 1.780058 0.000000 4.909335 4.858971 4.825771 4.387636 6.783525 6.467185 4.118411 4.077052 5.322576 5.511517 2.718808 3.152631 2.751315 2.150215 3.372185 1.083211 4.669302 3.861958 2.128701 4.244844 3.364275 6.160679 5.991532 3.753426 3.965173 2.614342 3.074185 2.230630 0.000000 2.804905 2.864153 8.541153 8.355758 9.402912 9.223735 6.934470 5.178914 5.706835 4.926257 4.719177 5.527290 5.786455 3.424682 2.154968 3.860200 8.125756 1.081197 3.405016 4.672295 2.154338 9.277454 5.522072 4.738138 6.505073 5.795855 5.615967 6.233729 4.943072 0.000000 5.622231 2.878152 7.077599 6.828584 9.084029 8.879692 6.428393 5.638501 6.868701 6.305748 4.682905 5.190956 4.982271 3.423560 3.857696 2.152565 7.070492 3.403960 1.081967 5.250242 2.154933 8.569898 7.147099 5.530762 6.169170 4.664425 4.972735 4.609970 2.454661 4.300055 0.000000 4.220098 5.298831 7.308361 6.006194 8.291537 7.150786 5.682409 2.129760 3.235528 2.154835 3.556205 2.843502 4.822281 3.136936 3.403093 3.327886 6.478796 3.852100 3.784113 1.078378 4.011152 7.554302 3.156798 4.107392 3.774197 2.630854 5.506870 4.826632 3.699169 4.517898 4.417597 0.000000 8.257698 11.324278 2.619578 2.612792 2.014236 2.015045 3.309872 6.715548 6.920577 8.866456 5.581864 5.517738 4.568871 6.959719 8.092030 7.370613 2.187351 9.357967 8.727086 7.971084 9.616906 1.089909 8.236990 5.689488 4.667289 5.773781 5.067294 4.593542 6.769279 10.229092 9.190442 8.298265 0.000000 4.306140 8.266766 8.804555 7.527852 8.404439 7.037391 6.630584 3.135001 2.099973 2.153067 5.134350 4.481819 6.538618 5.481858 5.175480 6.539173 7.598112 6.003237 7.228979 3.140957 6.974848 7.976189 1.078718 4.731095 4.686366 5.189802 7.183281 7.103934 7.039731 6.121815 8.142755 4.170016 8.870922 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245220 0.1186578 0.1002381 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.80D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 598 598 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67576128722 -2061.67576128721 0.000000000003 -2061.67576129 2 2.055415896122e+03 -9.488625429358e+03 3.060083675046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.20D+02 5.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 5.04D+01 1.14D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.77D-01 5.46D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.33D-03 4.45D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.86D-06 2.25D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.38D-08 1.16D-05. 49 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.17D-11 4.46D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.85D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.869 14.553 270.785 3.428 46.102 240.513 337.067 13.091 288.039 5.283 55.937 266.147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78517.300S Wed Aug 25 11:47:00 2021 6.72280554e-01 -2.42135654e+00 -1.46692518e+00 3.19868890e+02 1.45530554e+01 2.70784583e+02 3.42843929e+00 4.61024139e+01 2.40513479e+02 -0.0018 -0.0016 0.0014 2.3825 4.3268 10.1488 21.6367 27.3344 29.1833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9334 26.9122 29.1815 36.7273 42.7363 63.8361 74.8251 85.0468 95.5740 126.0318 140.0374 160.1554 167.1643 178.6667 210.2582 214.2371 242.1815 316.2858 341.4304 352.0794 368.4160 393.3854 399.3380 413.2948 430.3677 455.3721 488.8920 523.3146 529.6441 570.6213 580.4973 586.3361 661.9980 664.0762 688.1602 707.2074 720.3653 735.4162 757.0803 816.2163 829.6741 838.9416 882.9703 883.7236 904.5290 905.2502 911.4737 976.5824 982.8975 991.6559 997.0359 1032.0741 1048.0245 1049.8758 1062.1987 1097.7132 1105.1896 1116.3130 1126.9171 1136.7953 1173.1987 1189.7667 1221.2795 1236.1623 1278.2941 1281.5515 1291.2229 1302.4447 1312.4769 1330.6130 1362.7741 1368.3225 1368.7670 1395.8990 1405.1403 1411.8395 1420.7303 1441.8435 1471.2537 1494.0623 1501.7257 1504.9394 1537.7263 1593.9168 1623.1875 3086.7453 3091.4675 3100.0426 3142.7755 3149.3955 3153.7817 3194.7951 3211.7775 3215.7685 3261.3415 3269.8193 8.8914 14.9974 9.3570 8.9565 10.3066 5.7414 11.4996 7.9545 5.8419 9.1357 11.4879 7.7934 5.8907 7.3588 9.9681 15.1660 4.3402 5.3649 8.0811 13.0653 3.4931 3.7203 7.5035 9.6155 3.9875 5.7601 4.5817 6.9268 6.7712 12.5689 4.6299 5.3996 4.2940 5.1454 3.6220 5.8949 5.2339 4.3643 3.9460 6.9471 2.3364 2.0864 1.4382 1.4662 1.5194 1.8136 7.0856 1.7775 1.9179 12.0079 5.4089 4.7251 8.0066 5.5146 5.8970 2.8445 4.1160 2.7074 2.1516 3.2874 1.5958 1.8687 2.2299 1.8132 2.6544 1.5819 3.0911 1.5628 1.8336 2.8965 1.3266 1.8494 1.1461 1.8746 1.3064 2.6942 1.9775 1.3850 1.7937 1.6057 1.2399 1.8442 3.3420 6.8705 6.1935 1.0609 1.0676 1.0723 1.0905 1.1120 1.1072 1.0891 1.0956 1.0938 1.0951 1.0987 0.0023 0.0064 0.0047 0.0071 0.0111 0.0138 0.0379 0.0339 0.0314 0.0855 0.1327 0.1178 0.0970 0.1384 0.2596 0.4101 0.1500 0.3162 0.5550 0.9542 0.2793 0.3392 0.7050 0.9677 0.4351 0.7037 0.6452 1.1177 1.1191 2.4113 0.9192 1.0937 1.1087 1.3369 1.0106 1.7371 1.6002 1.3907 1.3326 2.7269 0.9476 0.8652 0.6606 0.6747 0.7324 0.8757 3.4683 0.9988 1.0917 6.9573 3.1680 2.9654 5.1813 3.5813 3.9200 2.0194 2.9621 1.9878 1.6099 2.5031 1.2941 1.5585 1.9596 1.6325 2.5555 1.5308 3.0364 1.5620 1.8610 3.0215 1.4515 2.0401 1.2651 2.1522 1.5197 3.1641 2.3518 1.6965 2.2876 2.1118 1.6475 2.4609 4.6560 10.2841 9.6144 5.9555 6.0115 6.0719 6.3460 6.4983 6.4882 6.5497 6.6588 6.6646 6.8629 6.9212 0.7713 0.2036 0.5769 0.1760 0.6755 3.7791 4.5613 0.6196 1.2651 1.0621 0.5772 5.3878 0.0284 0.2242 2.3706 4.9019 6.3124 10.2334 21.1743 8.0064 4.5411 2.3713 6.8969 8.6098 3.6188 11.4580 25.2631 8.2882 6.8756 3.1823 16.6655 18.3449 32.1751 7.6102 37.9807 58.4125 45.6030 4.6597 17.0377 86.5261 30.2111 24.2355 33.1058 23.3026 4.0532 22.1265 11.3799 49.1046 28.9886 492.5163 267.0532 21.5104 332.8694 315.3364 150.6270 16.8201 54.3144 47.1868 55.7136 239.7774 4.6842 27.5053 6.8264 49.1241 19.2988 142.7363 35.5831 36.5804 201.5715 26.8394 65.0214 5.3354 5.3950 30.2203 14.0819 18.8395 0.0906 3.3417 19.5984 7.7224 56.5116 97.5099 98.5725 35.9372 62.3375 14.0951 15.5189 11.1119 7.3033 9.8482 6.0353 2.1796 0.0997 3.4065 2.1489 4.7995 0.02 -0.10 0.18 0.00 0.15 -0.14 0.01 0.01 -0.02 -0.14 0.02 0.03 0.13 0.02 -0.11 -0.02 0.02 -0.08 0.04 -0.02 0.12 0.00 -0.07 -0.01 -0.12 -0.02 -0.02 -0.08 -0.19 -0.17 0.04 0.01 0.12 0.08 -0.03 0.10 0.01 -0.01 0.20 0.03 0.02 0.08 0.02 -0.01 0.09 0.03 0.09 0.01 -0.02 0.00 0.02 0.02 0.02 0.03 0.03 0.13 -0.06 0.02 -0.17 -0.10 0.02 0.10 -0.05 0.01 0.02 -0.09 -0.17 -0.10 -0.12 0.01 0.04 0.11 0.06 0.03 0.17 0.18 -0.07 0.10 0.02 0.07 0.27 -0.02 -0.10 0.24 0.04 0.13 -0.00 0.01 -0.00 0.04 0.03 0.19 -0.11 0.11 -0.22 -0.11 -0.03 0.04 -0.17 -0.26 -0.08 -0.16 0.02 -0.10 0.04 -0.06 0.07 -0.08 0.13 -0.03 0.30 -0.00 -0.32 0.01 -0.06 0.45 -0.01 -0.18 0.10 -0.36 -0.03 -0.02 -0.03 0.06 -0.02 0.05 0.13 -0.07 0.08 0.12 0.07 0.15 -0.02 -0.07 -0.02 -0.01 -0.06 -0.01 -0.01 -0.06 -0.01 -0.02 -0.05 -0.02 -0.01 -0.05 -0.01 -0.04 -0.01 -0.05 0.01 -0.06 0.05 -0.02 -0.02 -0.02 -0.05 0.02 -0.06 0.05 0.06 0.09 -0.04 0.02 -0.05 -0.06 0.14 -0.07 0.17 -0.01 0.14 -0.01 -0.07 -0.02 0.01 -0.12 -0.04 -0.07 -0.03 -0.02 -0.00 -0.05 0.00 -0.02 -0.08 -0.00 -0.05 -0.01 -0.06 -0.01 -0.02 -0.01 -0.07 0.05 -0.09 -0.00 0.11 0.08 -0.02 0.10 0.02 0.24 -0.03 0.18 0.16 -0.14 0.11 -0.03 0.11 0.07 0.02 -0.01 0.09 0.22 -0.06 -0.01 -0.13 0.02 0.17 0.08 -0.02 0.08 -0.01 0.05 -0.12 -0.09 0.00 -0.10 -0.11 0.01 -0.10 -0.15 -0.07 -0.01 0.01 0.01 -0.14 -0.05 0.03 -0.14 0.02 0.03 -0.20 0.01 0.01 -0.07 0.07 -0.04 0.03 -0.06 0.08 -0.12 0.06 -0.01 0.01 0.06 -0.01 0.07 -0.07 0.11 -0.07 -0.12 -0.04 -0.05 -0.02 0.06 0.02 0.03 -0.02 0.14 -0.15 -0.04 -0.04 0.05 0.00 -0.14 -0.06 0.05 -0.17 -0.07 0.03 -0.13 0.02 -0.04 -0.26 0.05 0.11 -0.24 -0.10 0.12 -0.18 0.10 -0.05 0.15 -0.13 0.17 -0.11 -0.11 -0.06 -0.05 0.09 -0.06 0.25 -0.17 -0.05 -0.02 0.06 0.09 -0.13 -0.09 0.21 -0.05 0.15 0.04 -0.11 0.06 0.11 -0.02 0.02 0.04 0.01 -0.07 0.10 0.10 0.03 -0.07 -0.01 -0.05 -0.12 0.05 -0.03 -0.11 0.03 -0.06 -0.13 0.11 0.02 -0.14 0.01 -0.04 -0.11 0.02 0.06 -0.11 -0.07 0.02 -0.13 0.05 0.02 0.01 -0.04 -0.00 -0.20 0.13 0.06 0.04 -0.03 -0.01 0.11 -0.06 -0.03 -0.12 0.12 -0.07 -0.13 0.10 -0.04 0.05 0.01 0.02 0.10 0.02 -0.04 -0.12 0.06 0.06 -0.16 0.02 -0.04 -0.09 -0.02 -0.06 -0.10 0.02 0.08 -0.18 -0.13 0.09 -0.03 -0.12 -0.00 -0.33 0.20 -0.01 0.23 -0.14 -0.05 -0.17 0.18 -0.09 -0.14 0.13 0.05 0.19 0.02 -0.02 -0.11 0.06 -0.07 0.13 -0.08 0.05 0.01 -0.10 -0.08 -0.07 0.14 0.10 -0.19 -0.03 0.04 -0.01 -0.01 0.24 -0.14 -0.21 0.06 0.10 -0.08 -0.11 0.05 0.09 -0.19 0.05 0.12 -0.20 -0.07 0.12 0.02 0.06 0.06 -0.03 0.10 0.07 0.05 0.08 -0.00 0.04 0.02 0.05 -0.00 0.06 -0.02 0.08 -0.03 0.08 0.04 -0.06 -0.01 -0.00 0.05 -0.06 0.09 -0.04 0.05 -0.12 -0.03 0.09 0.05 0.01 -0.03 0.10 -0.14 -0.05 -0.24 -0.02 0.14 0.02 0.04 0.07 -0.05 0.15 0.07 -0.01 0.10 0.07 0.10 0.07 0.00 0.01 0.09 -0.01 0.11 -0.07 0.13 -0.03 0.09 -0.12 0.13 -0.08 0.07 -0.06 -0.05 0.07 0.08 -0.29 0.01 -0.32 -0.04 0.17 0.03 0.06 -0.06 0.02 -0.03 0.09 0.05 -0.03 -0.01 -0.01 -0.03 0.01 -0.02 0.02 0.00 -0.10 0.01 0.01 -0.01 -0.08 0.01 0.05 0.01 0.01 -0.14 -0.10 0.27 0.02 -0.03 -0.13 0.02 -0.00 -0.03 0.08 0.04 0.02 -0.02 -0.03 -0.04 0.01 0.05 -0.06 0.02 0.05 -0.05 -0.01 0.06 -0.06 -0.00 -0.04 0.00 0.02 0.04 -0.01 -0.01 0.05 -0.03 0.15 0.05 -0.23 0.01 0.03 0.01 -0.03 0.02 0.01 -0.15 -0.13 0.18 0.02 -0.04 -0.01 0.08 0.04 0.08 0.13 0.07 -0.01 -0.06 -0.05 -0.07 -0.01 -0.00 -0.06 -0.03 0.06 -0.08 0.03 0.03 0.01 -0.03 0.05 -0.02 0.30 0.14 -0.46 -0.01 0.06 0.00 -0.29 -0.22 0.34 0.02 0.03 -0.04 0.03 -0.02 0.02 0.08 -0.02 0.24 0.00 -0.25 -0.00 0.34 -0.21 -0.20 -0.29 0.09 0.28 -0.01 0.03 -0.04 -0.04 0.04 -0.03 -0.00 0.07 -0.09 -0.10 -0.03 0.13 0.00 0.05 -0.06 -0.01 0.05 -0.06 -0.01 0.04 -0.04 0.00 0.05 -0.05 0.01 0.03 -0.03 -0.00 0.07 -0.07 0.01 -0.04 0.03 0.02 0.01 -0.02 0.00 0.05 -0.06 -0.09 -0.02 0.10 0.01 0.02 -0.02 -0.01 0.08 -0.09 -0.04 0.03 0.01 0.00 0.05 -0.06 -0.02 0.07 -0.06 -0.02 0.06 -0.06 -0.03 0.05 -0.03 -0.01 0.02 -0.03 -0.01 0.09 -0.09 0.02 -0.01 0.00 -0.01 0.07 -0.07 -0.13 -0.05 0.17 -0.08 0.37 -0.36 -0.03 0.03 -0.00 0.05 0.08 -0.07 0.08 -0.06 0.05 0.03 -0.07 -0.10 -0.10 0.03 0.05 -0.15 0.08 0.08 -0.09 -0.04 -0.07 -0.02 -0.17 0.10 0.05 0.01 0.02 0.06 0.12 -0.14 -0.12 -0.19 0.19 0.04 0.02 -0.00 0.13 0.06 0.05 -0.04 -0.05 0.01 0.03 0.08 -0.06 0.04 0.06 -0.04 0.02 0.14 -0.12 -0.03 -0.07 0.02 0.05 0.03 -0.02 0.03 0.13 -0.11 -0.05 -0.17 0.22 0.05 0.05 -0.04 -0.07 -0.03 0.04 -0.05 -0.01 -0.03 0.04 -0.03 0.03 0.11 0.11 0.17 0.24 0.07 0.02 -0.13 -0.06 -0.03 -0.03 -0.03 -0.01 0.01 0.18 -0.15 0.05 -0.00 0.01 0.01 0.16 -0.14 -0.08 -0.29 0.37 -0.02 -0.05 0.12 -0.07 0.04 -0.12 0.01 0.01 -0.03 -0.01 0.00 0.02 -0.11 0.07 0.05 -0.07 0.08 0.05 0.06 -0.01 -0.02 0.12 0.00 -0.02 -0.01 0.12 0.07 0.05 -0.06 -0.17 0.08 -0.17 -0.03 -0.00 -0.11 0.20 -0.02 0.04 -0.08 -0.01 -0.10 -0.19 -0.01 0.05 0.14 -0.01 0.03 -0.06 -0.00 0.02 -0.03 -0.02 0.04 -0.06 -0.04 0.08 0.05 0.00 0.01 -0.01 -0.03 0.04 -0.05 -0.01 -0.03 -0.02 -0.01 0.02 -0.02 0.02 -0.01 -0.01 0.05 -0.19 0.19 -0.05 0.17 -0.16 0.00 -0.15 -0.28 -0.11 -0.14 -0.15 -0.01 0.20 0.27 0.01 -0.13 0.24 -0.03 0.06 -0.08 0.01 -0.00 0.00 -0.04 0.05 -0.05 -0.05 0.04 -0.08 -0.03 -0.08 -0.04 0.06 -0.27 0.34 -0.05 -0.04 -0.10 -0.14 -0.02 0.15 0.10 0.04 0.05 0.04 0.08 0.09 0.26 0.04 -0.03 0.24 -0.00 -0.06 0.02 -0.03 0.08 -0.00 -0.01 0.13 -0.02 0.06 0.03 0.01 -0.00 -0.06 -0.04 -0.10 0.02 0.04 0.02 0.14 0.03 -0.06 -0.02 -0.07 -0.07 -0.09 -0.06 -0.05 -0.08 -0.15 0.04 -0.17 0.06 0.04 0.08 -0.07 -0.02 -0.05 -0.18 0.10 -0.17 0.01 -0.05 0.07 -0.14 0.03 -0.07 0.12 -0.01 -0.01 -0.01 0.06 -0.08 -0.10 -0.18 0.08 0.02 0.05 0.27 0.15 0.08 0.08 0.03 -0.13 -0.08 0.09 0.01 -0.06 -0.18 0.05 -0.21 -0.03 -0.03 0.00 -0.23 0.16 -0.21 0.03 -0.10 0.12 0.03 -0.11 -0.08 -0.01 0.11 -0.18 0.27 -0.09 -0.10 0.02 0.06 -0.03 -0.09 -0.03 0.05 -0.24 0.08 0.18 0.10 0.03 -0.00 -0.01 -0.06 -0.08 -0.05 -0.09 0.25 -0.13 0.09 0.03 -0.10 0.08 0.03 -0.06 0.17 -0.03 -0.01 0.02 -0.11 -0.09 0.09 -0.07 -0.03 0.02 -0.01 0.04 -0.07 -0.11 0.09 -0.06 -0.07 0.06 -0.16 -0.01 -0.09 -0.02 0.14 0.08 -0.04 -0.02 0.05 -0.18 0.07 -0.10 0.15 -0.02 0.07 -0.07 0.02 -0.03 -0.05 0.01 -0.07 0.13 -0.00 -0.05 0.02 -0.10 -0.10 0.12 -0.09 -0.12 0.15 -0.09 -0.20 0.00 -0.07 0.10 0.04 -0.01 0.05 -0.21 0.01 0.10 0.01 -0.03 0.03 -0.24 0.14 -0.12 0.18 -0.03 -0.11 -0.12 -0.06 -0.04 0.13 -0.01 0.13 -0.06 -0.09 -0.03 0.03 0.04 -0.23 0.09 0.10 -0.02 -0.04 -0.10 -0.15 -0.06 -0.03 -0.03 0.05 0.05 -0.04 0.25 -0.13 0.11 0.00 0.12 0.03 0.07 0.06 0.04 -0.10 -0.04 -0.01 -0.05 0.06 0.14 0.03 0.17 0.02 0.02 0.12 0.01 -0.07 -0.06 0.03 -0.05 -0.06 0.00 -0.08 -0.04 -0.07 0.09 -0.06 0.02 -0.01 -0.04 -0.02 -0.06 -0.02 0.12 -0.10 0.07 -0.00 -0.02 -0.02 -0.06 0.04 -0.03 -0.01 0.01 -0.04 -0.11 -0.09 0.10 0.13 0.06 0.35 0.30 0.08 0.11 0.18 0.12 0.25 -0.03 -0.11 0.18 -0.00 -0.11 -0.04 0.04 0.01 -0.04 -0.04 -0.07 -0.00 0.18 -0.18 0.10 -0.04 0.06 -0.01 -0.08 0.05 -0.12 -0.00 -0.12 0.12 0.00 -0.06 0.06 0.01 -0.00 -0.00 0.00 0.01 0.01 0.02 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.05 0.04 -0.04 0.02 0.04 -0.03 -0.01 -0.04 0.03 -0.00 0.02 -0.02 0.05 0.03 -0.01 -0.01 0.01 -0.04 -0.02 0.05 -0.05 -0.06 0.17 -0.16 0.01 -0.08 0.07 0.00 -0.00 0.01 -0.09 0.31 -0.29 0.02 -0.11 0.09 0.03 -0.01 -0.00 -0.04 0.11 -0.11 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.05 0.03 0.04 0.08 0.03 -0.02 -0.03 -0.02 -0.07 0.01 0.05 -0.06 0.05 -0.23 0.19 -0.12 0.42 -0.39 0.08 -0.30 0.27 0.05 -0.02 -0.00 -0.00 -0.01 -0.01 -0.05 -0.02 0.03 0.14 0.04 -0.00 0.09 -0.12 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.03 -0.05 -0.02 -0.00 0.01 0.01 0.02 0.01 0.04 -0.02 -0.20 -0.15 0.13 -0.07 -0.16 0.06 0.03 0.13 -0.08 -0.00 -0.09 0.09 -0.18 -0.14 0.03 0.03 -0.06 0.11 0.01 -0.05 0.08 0.00 0.07 -0.00 0.00 0.07 -0.02 0.00 0.01 -0.02 -0.03 0.18 -0.09 -0.02 0.19 -0.12 -0.15 0.02 0.04 -0.01 0.17 -0.10 -0.00 0.01 -0.00 0.07 0.02 -0.06 0.03 -0.05 0.06 -0.19 -0.10 -0.14 -0.31 -0.16 0.07 0.11 -0.00 0.18 -0.01 -0.14 0.14 0.02 0.07 -0.00 -0.05 0.20 -0.12 -0.04 0.23 -0.16 -0.23 0.06 0.06 0.01 0.02 0.02 0.21 0.06 -0.13 -0.16 -0.07 -0.03 0.03 0.15 0.17 0.25 0.03 0.01 -0.19 -0.14 -0.05 -0.24 -0.10 -0.01 0.11 0.05 0.07 0.09 -0.02 0.04 -0.08 0.00 0.01 -0.04 -0.01 0.00 -0.03 0.09 -0.00 0.05 0.03 -0.01 -0.04 0.01 -0.05 0.05 0.02 0.20 0.08 -0.04 -0.06 0.06 -0.05 -0.09 0.10 -0.04 -0.07 0.03 0.01 -0.07 0.09 -0.04 -0.13 0.09 -0.06 -0.10 -0.08 0.06 0.01 0.09 -0.04 -0.10 0.00 0.03 -0.04 -0.01 0.05 -0.00 -0.04 0.12 -0.05 -0.05 0.06 -0.12 -0.08 0.01 -0.04 0.03 0.23 0.38 -0.01 -0.22 0.32 0.11 -0.03 -0.06 0.07 -0.05 -0.14 0.10 -0.06 -0.10 -0.11 0.09 0.00 0.07 0.03 0.06 0.04 0.05 -0.00 0.18 0.06 0.01 -0.07 -0.15 -0.18 0.36 0.12 0.12 -0.27 -0.14 -0.04 -0.20 -0.14 -0.06 0.35 0.11 0.09 -0.06 -0.07 0.00 0.09 0.07 -0.05 0.03 0.07 -0.02 -0.01 -0.06 0.03 -0.06 0.02 -0.02 0.05 0.04 0.02 -0.09 -0.03 -0.08 -0.10 0.07 0.02 -0.08 0.05 0.07 -0.12 0.03 0.07 -0.03 0.09 -0.05 -0.10 0.03 0.13 -0.11 0.01 0.15 0.07 -0.01 -0.02 -0.12 0.00 0.13 -0.01 0.08 -0.06 -0.03 -0.01 0.02 -0.01 -0.03 -0.00 0.06 -0.01 0.10 0.10 0.05 -0.01 -0.11 -0.07 -0.13 -0.08 0.04 -0.11 -0.14 0.01 0.05 -0.08 0.04 0.16 -0.11 -0.02 0.17 0.11 -0.03 -0.04 -0.04 -0.05 -0.03 -0.10 -0.03 0.06 0.07 -0.02 -0.04 -0.09 -0.05 -0.03 0.08 -0.06 -0.11 0.12 -0.02 -0.03 0.01 0.03 0.04 -0.08 -0.03 -0.00 0.11 -0.01 0.00 0.01 0.07 -0.05 -0.02 0.06 -0.02 -0.04 0.03 0.03 -0.01 0.07 0.02 0.00 0.04 -0.02 0.01 0.05 0.28 -0.02 0.01 -0.01 -0.04 -0.01 -0.01 -0.05 -0.00 0.01 0.08 -0.06 -0.03 -0.05 -0.00 0.01 -0.06 -0.01 0.04 -0.01 0.06 -0.02 -0.08 -0.01 0.02 0.04 -0.02 0.02 -0.04 0.03 0.03 -0.10 0.17 -0.02 0.01 0.03 -0.02 0.00 0.02 -0.01 0.03 0.33 0.54 -0.11 -0.27 0.45 -0.06 -0.01 -0.01 -0.03 0.02 0.03 -0.05 -0.02 0.04 -0.00 0.07 -0.04 0.10 0.04 0.06 -0.06 0.02 0.06 0.01 -0.01 -0.04 -0.06 -0.05 0.03 -0.01 -0.00 0.02 -0.09 0.01 0.04 -0.07 -0.05 -0.00 -0.08 -0.03 -0.03 0.12 0.07 0.08 0.06 0.08 -0.13 0.03 0.07 -0.07 -0.03 -0.01 0.05 0.05 0.00 0.09 -0.04 0.00 0.03 0.16 0.10 -0.10 0.08 -0.15 0.17 0.02 -0.11 0.08 0.04 -0.11 0.13 0.05 0.00 0.01 -0.02 -0.00 -0.02 -0.04 0.14 -0.11 0.04 0.06 -0.08 -0.07 0.11 -0.12 0.03 -0.02 -0.02 -0.03 -0.01 0.05 0.07 -0.02 0.10 -0.01 -0.07 -0.04 -0.09 -0.08 0.08 0.17 -0.13 -0.31 0.22 0.35 -0.23 0.05 -0.19 0.18 -0.00 0.00 -0.00 -0.04 0.25 -0.22 0.06 0.08 -0.12 0.08 0.03 0.03 -0.08 -0.05 0.13 -0.03 0.02 0.05 -0.12 -0.05 -0.05 0.05 0.03 0.08 -0.04 0.09 0.07 -0.12 -0.13 -0.03 -0.16 -0.08 -0.11 0.17 0.12 0.10 -0.07 -0.11 0.15 -0.02 -0.11 0.09 0.06 -0.00 -0.06 0.13 0.04 -0.14 0.08 0.04 -0.10 0.21 0.11 -0.06 0.06 0.11 -0.12 0.05 0.07 -0.07 -0.05 0.10 -0.08 0.09 0.02 0.02 0.03 0.02 0.02 -0.04 -0.04 0.11 -0.03 -0.09 0.10 -0.05 -0.06 0.11 0.05 -0.05 -0.04 0.06 -0.01 -0.06 0.09 0.08 -0.15 0.04 0.17 -0.12 0.08 0.11 -0.13 0.16 0.05 -0.14 0.32 0.17 -0.09 -0.11 0.09 -0.14 0.09 0.07 0.06 -0.02 -0.10 0.17 -0.06 -0.12 0.15 0.12 0.03 0.03 0.12 0.04 -0.17 0.03 -0.02 -0.03 0.09 0.05 0.03 0.25 0.14 0.24 0.29 0.29 0.08 -0.12 -0.29 -0.13 -0.14 -0.11 -0.27 -0.15 -0.03 -0.01 0.01 0.03 -0.09 0.01 0.01 -0.06 -0.02 0.01 0.04 -0.12 -0.01 0.11 -0.04 -0.02 0.10 -0.16 -0.04 0.08 -0.08 -0.01 0.03 -0.07 -0.01 0.02 0.02 -0.00 -0.00 -0.04 0.07 0.07 -0.04 -0.02 -0.01 0.04 -0.03 -0.04 -0.01 0.04 -0.05 0.05 -0.02 -0.03 -0.12 -0.07 -0.07 -0.01 -0.01 0.03 -0.12 -0.04 0.12 -0.03 -0.05 0.19 0.05 -0.08 0.11 -0.13 -0.02 0.11 -0.20 -0.06 0.08 0.06 0.04 0.02 -0.09 -0.05 -0.05 0.04 -0.02 -0.04 -0.02 0.07 -0.08 -0.18 -0.14 -0.13 -0.01 -0.04 0.09 0.04 -0.03 -0.03 -0.05 0.02 0.01 0.00 -0.01 -0.03 -0.02 -0.03 -0.01 0.01 0.02 0.01 0.00 0.00 0.02 0.02 0.01 0.00 -0.08 -0.07 -0.10 0.00 -0.14 -0.08 0.01 0.05 0.03 -0.02 0.07 0.15 0.06 0.05 0.17 -0.01 0.09 -0.05 -0.02 0.08 0.01 -0.06 0.02 -0.02 0.04 0.10 -0.02 0.01 -0.01 -0.01 -0.04 -0.03 -0.04 0.07 -0.04 0.02 -0.10 0.02 -0.05 0.02 -0.09 0.00 0.01 0.00 0.01 0.07 -0.06 0.03 -0.03 -0.00 0.20 0.00 0.24 0.42 0.41 -0.09 0.17 0.02 -0.09 -0.20 -0.04 0.30 -0.16 0.05 0.17 -0.04 -0.07 -0.03 -0.07 0.14 -0.07 0.03 -0.19 0.10 -0.07 0.02 0.01 0.01 0.17 -0.09 0.09 -0.07 -0.04 -0.02 0.11 -0.01 -0.04 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.01 0.00 0.03 -0.00 0.02 -0.05 -0.01 -0.08 -0.02 -0.03 -0.07 -0.02 0.07 0.03 0.01 -0.09 -0.05 0.11 0.06 0.06 0.05 -0.07 0.03 0.01 -0.07 -0.07 0.06 -0.01 -0.03 -0.08 -0.09 -0.02 0.02 0.00 -0.00 0.03 0.08 0.11 -0.13 0.06 0.08 -0.08 0.06 -0.05 -0.03 0.13 0.12 0.01 0.01 -0.01 0.01 0.00 0.03 -0.06 -0.14 -0.00 0.05 0.25 0.41 0.49 0.08 -0.03 0.06 -0.01 0.08 0.08 -0.14 0.07 -0.14 -0.19 -0.03 0.10 0.12 0.17 -0.27 0.07 0.12 -0.13 0.12 -0.08 0.03 0.03 -0.00 0.06 -0.03 0.09 0.04 0.17 0.17 -0.15 -0.05 0.01 -0.11 -0.01 0.06 0.11 0.02 0.00 -0.07 -0.02 -0.09 0.06 0.10 0.01 -0.01 -0.12 0.06 -0.05 -0.00 -0.06 -0.03 -0.01 -0.05 -0.03 0.07 0.03 0.08 -0.09 -0.07 0.12 0.05 0.01 0.02 -0.16 0.05 0.07 -0.04 -0.02 0.09 0.02 0.02 0.04 -0.09 0.00 -0.01 -0.00 0.01 0.11 -0.09 -0.09 0.03 -0.07 -0.14 -0.07 0.07 -0.04 0.01 -0.07 -0.15 -0.03 0.06 -0.06 -0.00 0.02 0.03 0.07 -0.13 -0.05 0.07 0.23 0.27 0.41 0.09 -0.08 -0.05 -0.04 0.14 0.06 -0.30 0.12 0.09 -0.12 0.07 0.09 -0.16 -0.08 0.09 -0.05 -0.19 -0.12 0.13 -0.07 -0.05 0.07 -0.09 0.03 -0.01 0.08 -0.03 -0.14 -0.14 -0.02 -0.00 -0.00 -0.20 -0.08 0.04 0.23 -0.02 0.03 -0.16 -0.04 -0.19 0.12 0.22 0.02 0.05 -0.22 0.22 0.01 0.00 0.03 -0.00 0.01 0.02 0.00 -0.01 -0.01 0.09 0.07 0.06 -0.04 -0.02 -0.05 0.01 -0.01 0.01 0.06 0.08 0.06 -0.02 -0.01 -0.01 0.05 0.14 0.05 0.01 -0.03 0.03 -0.05 0.06 0.03 0.05 0.09 0.13 0.01 -0.01 0.02 -0.02 0.02 0.09 -0.03 0.14 -0.13 -0.01 0.01 -0.01 0.16 0.11 0.02 -0.01 -0.10 -0.32 -0.29 -0.07 0.03 -0.15 -0.12 -0.14 0.05 0.14 -0.07 -0.00 0.16 -0.01 -0.01 0.13 0.03 0.10 0.08 0.13 0.03 -0.03 0.03 -0.04 0.20 -0.18 -0.02 0.02 -0.03 -0.01 -0.05 -0.04 -0.04 -0.03 0.01 0.04 0.01 0.00 0.01 0.01 -0.01 0.03 0.01 0.01 0.01 -0.02 -0.00 -0.08 -0.02 -0.05 -0.04 -0.05 0.05 -0.01 -0.08 0.05 0.04 0.00 -0.03 0.03 0.13 -0.07 0.10 0.09 -0.06 -0.10 0.06 -0.00 0.04 0.09 -0.00 0.00 0.03 -0.04 0.10 -0.12 0.20 -0.05 0.00 0.00 0.03 -0.08 0.09 0.02 0.13 -0.03 -0.03 -0.05 0.05 -0.04 0.13 -0.09 -0.04 -0.01 0.02 0.04 -0.02 -0.03 0.06 0.17 -0.10 0.06 0.21 0.05 0.22 0.11 -0.10 -0.16 0.15 0.06 -0.14 -0.03 0.04 0.14 -0.36 0.38 0.10 -0.25 0.28 0.06 0.15 -0.06 -0.06 -0.07 0.08 -0.08 -0.06 -0.01 0.09 0.01 -0.07 0.04 0.06 0.07 0.11 0.04 0.01 -0.01 -0.05 -0.09 0.08 -0.09 0.05 -0.06 -0.03 -0.05 0.01 0.07 -0.01 0.08 0.02 0.16 0.01 -0.01 0.03 0.02 -0.04 0.03 0.03 -0.04 -0.02 -0.16 0.07 0.00 -0.06 0.00 0.04 -0.00 0.20 -0.01 -0.16 -0.00 -0.12 -0.11 0.09 -0.08 -0.08 -0.18 -0.01 0.04 -0.01 0.03 -0.03 -0.10 0.06 -0.11 -0.06 -0.13 0.02 -0.05 0.03 -0.00 0.01 -0.07 0.02 0.04 -0.04 0.03 -0.03 -0.02 -0.31 0.09 0.01 -0.04 -0.05 0.09 -0.04 -0.00 0.03 -0.05 0.04 -0.17 0.07 0.38 -0.10 -0.01 -0.33 0.16 -0.04 -0.33 0.18 -0.18 -0.06 -0.10 0.03 -0.08 0.05 0.04 0.09 -0.04 0.03 -0.01 -0.05 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.03 0.01 0.05 -0.05 0.04 -0.02 -0.00 0.01 0.01 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.01 0.02 -0.02 -0.00 0.06 -0.04 -0.04 0.01 0.03 0.04 -0.12 0.08 -0.05 -0.09 0.04 0.09 -0.15 0.01 -0.03 0.13 -0.06 -0.10 0.28 -0.24 0.04 -0.01 0.08 0.04 0.00 -0.03 0.01 -0.11 0.10 0.02 0.08 -0.04 0.01 0.05 -0.03 0.02 -0.07 0.05 0.05 -0.01 -0.00 -0.04 0.02 0.02 0.11 -0.18 0.10 -0.03 -0.15 -0.14 -0.22 -0.14 0.11 0.17 -0.17 0.02 0.11 -0.14 0.01 0.11 -0.19 0.25 0.07 -0.38 0.33 0.05 0.11 -0.08 0.01 0.08 -0.07 0.08 0.02 0.03 -0.06 0.01 0.05 0.04 -0.00 -0.02 0.09 0.04 0.03 -0.03 -0.13 0.17 -0.08 0.18 -0.02 -0.05 0.10 -0.07 0.00 -0.04 0.10 0.13 -0.05 -0.08 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.02 -0.02 -0.14 0.08 0.05 -0.09 0.06 -0.04 -0.02 -0.15 0.05 0.09 -0.20 -0.06 0.15 -0.06 0.06 0.09 0.10 -0.09 -0.08 -0.20 -0.06 -0.02 0.01 -0.06 -0.03 -0.01 -0.01 0.02 -0.03 -0.02 -0.12 0.11 -0.03 -0.09 0.01 0.01 -0.01 0.07 0.03 -0.18 0.05 0.14 0.15 0.28 0.18 -0.20 0.07 0.10 0.11 0.07 -0.22 0.07 0.03 0.15 0.14 -0.33 -0.13 -0.12 0.10 -0.10 -0.03 -0.02 -0.02 0.04 0.20 0.06 -0.02 0.02 0.02 -0.02 -0.02 0.02 0.03 -0.04 -0.03 -0.02 0.04 -0.15 0.16 -0.02 0.19 -0.04 -0.04 0.16 -0.11 0.04 -0.08 0.15 0.01 -0.07 -0.10 0.01 0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.03 -0.00 -0.02 0.12 0.15 -0.10 -0.02 0.09 -0.07 0.15 0.02 0.09 -0.07 -0.10 0.15 0.01 -0.11 0.00 -0.10 -0.11 -0.01 -0.10 -0.07 0.15 0.04 0.01 -0.06 0.00 0.01 0.01 -0.02 -0.01 0.01 0.03 0.08 -0.01 -0.08 -0.10 0.02 -0.03 -0.00 -0.18 0.11 0.17 -0.07 -0.11 -0.14 -0.28 -0.15 0.20 -0.06 0.09 -0.04 -0.26 0.25 -0.04 -0.08 -0.17 -0.15 0.24 0.10 0.08 -0.17 0.03 0.02 0.03 -0.04 -0.00 -0.02 -0.08 -0.13 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.06 -0.39 -0.11 -0.07 0.07 0.41 -0.04 -0.12 -0.03 0.05 0.26 -0.10 -0.08 0.23 -0.34 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.03 -0.02 -0.00 0.00 0.01 -0.02 -0.01 -0.03 0.03 -0.03 0.04 0.01 0.05 -0.04 0.03 -0.00 0.02 0.05 -0.15 0.14 0.02 0.03 -0.01 0.02 0.05 -0.01 0.01 0.00 -0.01 0.03 -0.06 0.07 0.00 0.14 0.03 -0.00 -0.00 0.00 0.02 -0.04 -0.02 -0.01 0.02 0.07 0.05 0.03 -0.02 0.18 0.16 0.19 -0.16 -0.21 0.07 0.02 0.04 -0.02 0.02 0.07 -0.04 0.00 0.16 -0.11 0.01 0.01 -0.02 0.02 0.27 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.06 -0.03 0.06 -0.07 0.04 -0.05 0.04 -0.11 0.11 -0.01 0.11 -0.10 0.04 -0.09 -0.06 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.03 0.08 -0.05 -0.03 0.06 -0.02 -0.02 0.01 -0.02 0.11 -0.13 0.05 -0.09 0.06 -0.01 0.03 -0.08 0.07 -0.02 -0.05 0.05 -0.05 0.06 0.02 -0.10 0.09 0.00 0.01 -0.01 -0.06 0.22 -0.18 0.09 0.09 0.08 -0.00 -0.00 0.00 -0.05 -0.02 0.11 -0.03 -0.09 -0.11 -0.19 -0.12 0.13 -0.00 -0.02 0.00 -0.11 0.01 -0.01 0.01 -0.13 0.03 0.11 -0.22 0.23 0.09 -0.45 0.41 0.01 0.01 -0.02 0.19 0.18 0.17 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.07 -0.00 -0.09 0.06 -0.05 0.13 -0.06 0.12 -0.14 0.01 -0.11 0.12 -0.04 0.16 0.03 -0.00 -0.01 0.01 -0.00 0.03 -0.03 -0.02 0.01 0.02 0.01 -0.09 0.01 -0.00 -0.06 0.03 0.06 -0.07 0.00 -0.03 0.12 -0.09 0.02 -0.06 0.07 0.02 0.08 -0.04 -0.05 0.01 0.08 0.02 -0.05 0.07 0.06 -0.07 0.09 0.00 0.03 -0.02 -0.04 0.20 -0.17 -0.08 -0.09 -0.10 -0.02 0.01 0.01 0.03 -0.14 0.03 -0.00 -0.07 -0.03 -0.06 -0.06 0.04 0.14 -0.13 -0.02 0.18 -0.03 -0.01 0.07 -0.05 0.08 0.07 -0.23 0.23 0.17 -0.40 0.39 0.01 0.06 -0.06 -0.17 -0.17 -0.20 -0.02 0.01 0.03 -0.00 0.01 0.01 -0.05 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 -0.01 0.03 -0.11 -0.07 0.21 0.09 0.04 -0.11 -0.03 -0.10 0.12 -0.10 -0.03 -0.10 -0.09 0.05 0.02 -0.02 0.02 -0.01 -0.04 -0.04 -0.04 -0.04 -0.02 0.01 0.16 -0.05 -0.07 0.02 -0.00 -0.01 -0.07 0.06 0.07 0.13 0.07 0.02 0.09 0.05 -0.17 0.07 0.04 0.04 0.04 0.00 -0.01 0.03 -0.03 -0.02 -0.12 -0.03 -0.10 -0.11 0.11 0.21 0.04 0.20 -0.08 -0.06 0.10 0.04 0.04 -0.07 0.04 0.18 0.00 -0.08 -0.09 0.08 0.05 0.04 0.10 0.02 0.31 0.23 -0.57 0.07 0.03 0.02 0.06 0.01 -0.10 -0.00 0.01 0.02 -0.07 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.00 0.02 0.10 0.08 -0.18 -0.05 -0.03 0.11 0.04 0.07 -0.11 -0.14 -0.06 -0.04 -0.02 -0.05 -0.01 -0.02 -0.01 -0.01 -0.06 -0.08 -0.07 -0.07 -0.03 -0.01 0.24 -0.07 -0.15 0.03 -0.00 -0.01 -0.11 0.08 0.12 0.18 0.09 0.04 -0.06 -0.06 0.15 0.10 0.08 0.06 0.06 0.00 -0.01 -0.02 0.01 0.02 -0.18 -0.05 -0.05 0.01 -0.13 0.20 0.15 -0.02 -0.06 0.00 -0.02 -0.01 0.05 -0.02 0.00 0.26 -0.03 -0.14 -0.12 0.08 0.11 0.04 0.10 0.08 -0.23 -0.24 0.50 0.10 0.04 0.02 -0.06 -0.02 0.08 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.03 -0.10 -0.11 -0.10 0.20 -0.11 -0.08 0.20 -0.00 -0.00 0.02 0.04 -0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.02 0.06 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.09 0.13 -0.21 -0.01 0.00 0.02 0.05 -0.07 -0.02 0.03 -0.06 0.01 0.02 -0.04 -0.02 -0.00 0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.07 0.15 -0.21 -0.00 -0.00 -0.00 0.32 0.38 -0.68 -0.02 -0.04 -0.04 -0.03 -0.02 -0.01 -0.06 0.14 -0.03 -0.02 -0.06 0.14 -0.07 0.02 -0.05 -0.05 -0.07 0.03 0.02 -0.05 -0.03 0.01 0.05 -0.04 0.01 -0.02 0.03 0.02 -0.03 -0.01 -0.15 -0.01 -0.06 -0.12 0.04 0.06 -0.16 -0.05 -0.04 -0.04 0.06 0.04 0.13 0.09 0.09 -0.07 0.04 0.11 0.17 0.04 0.00 0.20 0.03 -0.05 -0.01 -0.02 -0.04 0.00 -0.03 0.00 0.07 0.00 0.00 0.31 -0.00 -0.07 0.03 -0.02 -0.01 -0.11 -0.07 -0.03 -0.11 -0.02 0.28 0.04 0.10 -0.00 -0.18 0.12 0.11 -0.18 -0.22 0.05 -0.02 0.11 0.14 0.19 0.05 -0.08 0.05 0.02 -0.10 0.01 -0.08 0.06 0.47 0.15 0.05 0.02 -0.01 -0.05 -0.02 -0.04 -0.04 -0.04 -0.02 -0.01 0.05 -0.14 0.03 0.01 0.05 -0.15 0.04 -0.02 0.04 0.02 0.05 -0.02 0.03 0.07 0.11 0.02 0.03 -0.03 0.01 0.00 0.03 0.01 -0.02 -0.00 -0.16 -0.12 -0.12 -0.10 -0.02 0.02 0.04 0.06 0.00 -0.04 -0.05 0.14 0.08 0.19 0.03 -0.07 0.11 0.07 -0.08 -0.03 -0.02 0.19 0.00 0.01 0.03 -0.07 0.01 0.01 -0.01 0.01 0.08 0.07 -0.05 -0.13 0.00 0.04 0.01 -0.00 -0.01 -0.14 -0.06 -0.15 -0.10 -0.03 0.45 0.24 0.15 -0.15 0.03 0.06 -0.01 0.23 0.03 0.03 -0.00 0.32 0.04 0.20 -0.16 0.12 0.11 -0.08 -0.01 0.01 -0.06 0.06 -0.19 -0.04 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 0.02 -0.07 0.01 0.00 0.02 -0.06 0.01 -0.00 0.01 0.00 0.02 -0.00 0.01 0.06 0.05 0.01 -0.06 0.02 -0.03 0.04 -0.02 -0.03 0.04 0.00 -0.06 -0.03 -0.00 0.08 -0.16 0.00 -0.01 -0.00 0.01 -0.10 0.23 -0.18 0.08 -0.10 0.19 0.00 -0.05 0.09 -0.01 -0.01 -0.01 0.06 0.08 -0.06 -0.02 0.09 -0.11 0.00 0.04 0.01 0.08 -0.09 0.10 -0.01 0.00 0.00 -0.05 0.04 0.02 -0.11 0.00 -0.01 0.08 -0.18 -0.01 0.05 -0.18 0.02 0.04 -0.14 -0.10 0.07 0.16 -0.07 0.13 -0.35 0.40 -0.04 0.35 -0.33 0.01 0.04 -0.08 -0.03 0.10 -0.03 -0.00 0.01 0.01 -0.04 0.02 0.05 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 0.01 0.01 -0.01 0.14 -0.07 0.05 -0.07 0.04 0.05 -0.08 -0.02 0.03 -0.03 -0.01 -0.21 0.26 0.10 0.11 -0.09 -0.01 -0.01 0.11 -0.10 0.01 -0.08 0.05 0.00 -0.01 0.02 -0.04 0.00 0.01 -0.02 0.01 -0.03 -0.02 0.06 -0.03 -0.03 -0.07 -0.02 -0.01 -0.06 0.04 -0.09 -0.00 0.02 0.08 -0.08 -0.03 0.06 -0.24 0.12 -0.19 0.21 -0.08 -0.31 0.23 0.14 0.08 0.07 0.13 0.19 -0.29 0.10 0.06 -0.25 0.22 -0.05 0.13 -0.13 0.04 -0.05 0.06 0.01 -0.20 0.11 -0.15 -0.06 -0.03 0.07 -0.07 -0.07 -0.02 -0.05 -0.05 -0.06 -0.03 -0.01 -0.03 0.09 -0.00 -0.00 -0.01 0.09 0.02 0.00 -0.00 0.02 -0.00 -0.00 0.04 -0.11 -0.11 -0.01 0.00 0.02 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.09 0.06 0.08 0.08 0.08 -0.04 0.15 0.02 0.03 -0.14 -0.00 0.05 -0.02 0.19 0.21 -0.04 -0.09 -0.09 -0.00 -0.02 -0.02 0.00 0.16 0.18 -0.03 -0.22 -0.23 -0.01 -0.01 -0.00 0.28 0.11 0.03 -0.14 -0.01 0.02 0.01 -0.01 -0.00 0.10 0.07 0.08 0.08 0.11 -0.34 -0.15 -0.01 0.05 0.18 -0.01 0.01 -0.02 0.03 0.01 0.15 0.07 0.02 -0.18 0.02 0.06 -0.30 -0.21 -0.15 0.00 0.01 -0.04 -0.22 -0.08 -0.04 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.07 -0.00 0.00 0.01 -0.07 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.11 0.08 -0.01 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.04 0.01 0.05 0.04 0.09 -0.02 -0.10 -0.11 0.02 -0.02 0.04 -0.03 -0.00 0.01 0.02 0.01 -0.08 0.03 -0.01 0.02 0.04 -0.01 0.02 0.02 0.01 -0.10 0.03 -0.02 -0.01 -0.01 0.02 0.05 -0.03 0.10 0.00 -0.02 0.01 -0.02 -0.00 0.06 -0.08 0.10 0.04 0.08 -0.29 -0.18 0.02 0.06 -0.03 -0.22 -0.07 0.01 0.05 -0.06 -0.09 0.37 -0.34 -0.02 -0.01 0.03 -0.19 0.42 -0.42 -0.00 -0.01 -0.02 0.15 0.05 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.05 0.00 -0.00 -0.01 0.05 0.01 0.00 0.00 0.01 0.00 -0.00 0.04 -0.07 -0.05 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.04 -0.04 -0.07 0.06 0.10 0.05 -0.02 -0.02 0.08 -0.08 0.01 -0.03 -0.00 0.02 -0.05 0.08 0.00 -0.02 -0.03 0.01 -0.01 -0.03 0.03 -0.05 0.09 0.01 0.01 0.00 -0.04 0.02 -0.04 -0.09 -0.00 0.02 -0.01 0.01 0.00 -0.07 -0.00 -0.03 -0.03 -0.10 0.14 0.03 -0.06 0.04 0.05 0.16 0.07 0.03 -0.09 0.05 -0.11 0.40 -0.31 0.03 -0.01 -0.01 -0.10 0.56 -0.46 -0.01 -0.00 0.03 -0.14 -0.05 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.04 -0.13 0.11 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.05 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.05 0.04 -0.20 0.70 -0.65 -0.01 0.04 -0.04 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.04 -0.00 -0.01 0.00 -0.03 -0.01 0.04 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.08 0.09 -0.14 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.03 0.01 -0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.05 -0.04 -0.01 -0.01 0.00 -0.33 -0.42 0.79 0.01 0.00 0.00 -0.06 -0.09 0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.01 -0.00 0.03 0.01 -0.03 0.03 -0.04 -0.01 0.03 -0.01 0.03 -0.05 0.02 -0.02 0.05 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.07 0.09 -0.13 -0.10 0.08 -0.01 -0.02 0.06 0.03 0.05 0.06 -0.08 0.09 -0.19 -0.08 -0.02 0.16 -0.05 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.01 0.03 -0.01 0.05 0.04 -0.12 -0.01 0.00 0.00 -0.36 -0.37 0.74 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.04 0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.01 0.08 0.03 -0.07 0.01 -0.05 0.12 -0.05 0.06 -0.12 0.02 -0.01 0.02 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.03 0.02 -0.03 0.01 0.03 -0.01 -0.02 -0.03 -0.01 -0.00 0.03 0.02 0.00 0.00 0.01 0.00 -0.00 0.02 0.04 -0.07 0.23 -0.20 0.04 0.04 -0.13 -0.07 -0.13 -0.15 0.21 -0.22 0.47 0.20 0.05 -0.39 0.13 -0.00 -0.01 -0.01 -0.06 -0.00 0.01 -0.02 -0.08 0.02 0.04 0.11 -0.14 0.01 -0.00 -0.00 -0.15 -0.19 0.38 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.11 -0.08 -0.09 -0.14 0.13 0.00 0.36 -0.15 0.09 0.03 0.01 -0.01 -0.03 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.06 -0.25 -0.20 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.35 0.23 0.06 -0.00 -0.01 -0.05 0.04 -0.01 0.03 -0.11 0.03 -0.03 0.06 0.03 0.01 -0.07 0.02 -0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.00 -0.01 -0.43 -0.12 -0.08 0.01 0.00 -0.00 -0.13 0.48 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 0.01 0.00 -0.00 0.08 0.01 -0.00 0.01 0.00 0.02 -0.05 -0.04 -0.04 0.01 0.01 0.01 -0.07 -0.02 -0.00 0.08 0.05 0.01 -0.05 -0.02 -0.02 -0.04 -0.02 -0.01 -0.00 0.02 -0.00 0.03 -0.07 0.08 0.02 -0.01 -0.02 0.04 -0.03 -0.02 -0.01 0.11 -0.03 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.06 -0.01 0.01 -0.00 0.01 0.01 -0.16 -0.14 0.08 0.12 -0.06 -0.29 -0.23 0.02 0.09 0.03 -0.01 0.01 -0.03 -0.03 -0.01 -0.11 0.49 -0.38 0.03 0.04 -0.07 0.16 -0.36 0.39 -0.02 0.00 0.01 -0.08 -0.03 -0.01 0.07 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.00 -0.00 -0.02 -0.00 -0.02 0.06 0.05 0.06 -0.02 -0.01 -0.01 0.07 0.05 0.00 -0.10 -0.07 0.00 0.05 -0.02 0.02 0.04 0.06 -0.02 -0.00 -0.01 -0.02 0.02 -0.09 0.06 -0.01 -0.01 0.04 -0.03 0.01 0.04 -0.04 0.02 -0.10 -0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.01 -0.00 0.01 -0.02 -0.01 0.16 0.20 -0.09 -0.14 0.06 0.33 0.26 -0.03 -0.10 -0.00 -0.06 -0.03 0.02 0.04 -0.01 -0.11 0.46 -0.39 -0.05 0.08 -0.01 0.02 -0.39 0.28 0.02 -0.00 -0.02 0.06 0.02 0.00 -0.09 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.24 0.05 0.05 -0.06 0.21 0.04 0.01 0.05 -0.03 -0.06 -0.00 -0.03 -0.06 0.06 -0.01 -0.00 -0.01 0.02 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.01 0.03 -0.01 -0.01 -0.03 0.03 0.01 0.01 0.01 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.15 0.65 -0.58 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.02 0.00 -0.03 0.07 0.04 0.07 -0.00 -0.05 0.09 -0.04 -0.01 -0.02 -0.01 0.02 -0.02 0.09 -0.08 -0.01 0.02 -0.00 0.00 -0.06 0.04 0.00 -0.00 0.00 0.07 -0.11 0.11 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.01 -0.00 0.03 0.02 0.00 0.00 0.01 0.00 -0.00 0.33 0.08 0.01 -0.04 -0.02 -0.02 0.10 0.08 0.09 -0.03 -0.01 -0.02 0.03 0.09 0.07 -0.07 -0.06 -0.07 -0.29 -0.17 -0.10 0.02 0.03 0.02 0.01 -0.00 -0.00 0.01 -0.02 -0.05 0.07 0.04 -0.01 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.21 -0.02 0.03 0.01 -0.03 -0.01 0.29 0.12 0.00 -0.13 0.10 0.32 0.33 -0.08 -0.14 -0.02 -0.07 0.06 -0.24 -0.16 -0.09 -0.01 -0.19 0.02 0.01 0.00 0.02 -0.11 0.05 -0.06 -0.02 -0.00 -0.01 -0.32 -0.12 -0.05 -0.14 -0.01 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.03 -0.02 0.00 -0.07 0.01 -0.01 0.26 0.17 0.21 -0.08 -0.04 -0.06 -0.02 -0.09 -0.02 0.14 -0.01 0.01 0.01 0.09 -0.01 -0.04 -0.04 -0.01 -0.01 0.02 0.03 -0.00 0.01 0.01 -0.01 -0.03 -0.01 0.02 -0.01 -0.02 0.02 0.04 0.04 -0.25 -0.04 -0.14 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.09 -0.08 -0.00 -0.17 -0.26 0.11 0.16 -0.06 -0.36 -0.11 -0.21 0.16 -0.03 0.14 0.03 0.01 0.01 0.04 -0.00 0.02 0.01 -0.01 -0.05 -0.04 0.07 0.03 0.03 -0.42 0.04 -0.13 0.05 0.02 0.01 -0.29 -0.03 -0.13 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.02 0.01 0.03 0.02 -0.04 0.25 0.05 -0.24 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.05 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.11 0.47 -0.44 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 0.02 0.00 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.09 0.49 -0.44 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.01 -0.07 -0.01 -0.02 -0.01 -0.07 -0.02 -0.00 -0.06 0.00 -0.09 -0.00 -0.02 -0.06 -0.04 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.05 0.08 0.09 0.00 -0.00 -0.06 0.10 -0.02 -0.07 -0.12 -0.00 0.03 -0.00 0.18 0.20 0.12 -0.11 -0.16 0.02 0.18 0.21 0.11 -0.09 -0.14 -0.03 0.10 0.12 0.02 0.00 0.01 -0.13 -0.04 -0.01 0.02 0.13 0.08 -0.01 0.00 -0.00 0.13 0.13 0.04 -0.02 0.09 0.03 0.11 -0.05 -0.05 0.25 0.17 0.14 0.05 -0.26 0.06 0.03 -0.18 -0.23 -0.05 -0.23 -0.24 -0.31 0.11 0.22 0.03 -0.00 0.02 -0.09 0.02 -0.01 -0.03 0.01 -0.02 0.00 0.02 0.02 -0.01 -0.00 -0.00 -0.02 -0.08 -0.01 -0.03 -0.01 -0.08 -0.02 0.00 -0.13 0.01 -0.13 -0.01 0.04 -0.07 -0.06 -0.00 -0.01 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.10 0.02 0.03 0.05 0.02 -0.03 0.03 -0.01 -0.03 0.04 -0.03 -0.03 -0.00 -0.18 -0.19 -0.11 0.10 0.14 0.08 0.22 0.24 -0.04 0.07 0.09 0.04 -0.06 -0.08 -0.02 -0.00 -0.02 0.12 0.04 0.01 -0.03 0.17 0.19 0.01 -0.00 0.00 -0.36 0.01 0.07 0.07 -0.06 -0.08 -0.05 -0.03 0.01 0.25 0.05 0.08 -0.06 -0.07 0.00 -0.01 0.15 0.23 0.15 0.23 0.20 0.31 -0.06 -0.17 -0.06 0.01 -0.01 -0.18 0.03 0.07 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.04 -0.01 0.04 0.00 -0.00 -0.03 0.01 -0.03 -0.06 -0.03 -0.00 0.02 0.01 0.03 0.01 0.02 0.00 -0.14 0.19 -0.03 0.04 -0.17 -0.01 0.12 -0.09 -0.03 0.02 -0.04 -0.01 -0.04 -0.03 -0.02 0.00 0.04 -0.05 0.00 0.04 0.01 0.00 0.00 0.01 0.01 0.00 0.09 0.02 0.05 0.04 0.01 0.00 0.04 -0.06 -0.08 -0.04 -0.01 -0.02 0.04 -0.39 0.33 -0.12 0.35 -0.02 0.25 -0.07 -0.18 0.11 0.39 0.19 -0.12 -0.23 0.09 -0.04 0.08 -0.02 0.04 0.03 0.01 0.07 0.00 -0.01 0.09 0.03 0.06 0.01 -0.09 -0.12 -0.12 0.01 -0.07 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.11 -0.03 0.10 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.03 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.16 0.25 0.02 0.05 -0.01 0.01 0.13 -0.16 -0.09 -0.05 -0.03 0.05 -0.01 -0.07 -0.08 -0.01 0.02 0.00 -0.08 0.05 0.07 0.05 0.01 -0.01 -0.00 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 0.02 0.02 0.06 -0.16 -0.19 0.00 -0.00 0.00 -0.13 0.32 -0.04 0.10 -0.16 -0.01 -0.05 -0.12 0.09 0.30 -0.01 0.10 0.20 -0.39 0.04 0.09 0.02 0.12 0.20 0.12 0.08 -0.05 -0.00 0.00 -0.07 0.01 -0.02 -0.05 -0.28 -0.29 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 0.03 -0.02 -0.02 -0.01 0.02 0.00 -0.02 0.01 -0.00 -0.03 -0.02 -0.06 -0.04 -0.03 -0.11 0.00 0.04 -0.00 0.00 -0.00 0.01 -0.08 -0.09 -0.00 0.11 0.11 0.01 0.00 0.01 0.29 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.03 -0.02 0.02 0.02 0.01 -0.03 0.02 -0.02 -0.04 -0.02 -0.04 0.04 -0.02 -0.37 -0.18 -0.13 -0.40 -0.45 -0.36 -0.29 0.11 0.24 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.04 -0.02 -0.01 0.02 0.01 0.17 -0.01 0.07 -0.02 0.04 -0.02 -0.00 0.03 0.02 0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.09 0.05 -0.01 -0.00 0.00 -0.01 0.02 0.03 -0.11 -0.12 -0.11 -0.03 0.01 -0.00 -0.00 0.04 -0.05 -0.04 -0.04 0.07 -0.04 -0.04 -0.02 0.07 -0.03 0.00 0.03 0.01 0.02 0.03 0.02 0.01 -0.01 -0.00 0.00 -0.49 0.48 0.04 0.03 0.07 0.07 -0.55 -0.06 -0.29 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 -0.00 0.06 -0.03 0.06 0.01 0.08 -0.06 -0.09 0.03 0.03 0.00 -0.02 -0.01 -0.01 0.05 -0.01 0.02 0.08 -0.10 -0.09 -0.02 -0.01 0.07 -0.07 0.06 0.08 0.06 -0.01 -0.05 0.03 0.07 0.07 -0.01 -0.00 0.01 -0.04 0.16 0.18 -0.06 0.01 0.03 0.02 0.00 -0.00 -0.02 0.03 0.00 -0.03 -0.03 -0.02 0.05 -0.10 -0.12 -0.02 -0.04 -0.03 -0.13 0.05 -0.14 -0.00 -0.07 0.01 -0.10 0.15 0.00 0.13 -0.14 -0.06 -0.22 0.39 -0.10 -0.15 -0.10 -0.09 -0.19 -0.09 -0.04 0.26 -0.00 -0.08 -0.19 0.15 -0.01 -0.18 -0.33 -0.32 -0.10 -0.03 -0.06 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 -0.06 -0.04 0.02 0.02 0.02 -0.02 0.02 -0.00 -0.02 0.07 -0.02 -0.01 0.02 0.01 0.03 -0.05 -0.01 0.03 -0.05 -0.04 0.04 0.06 0.05 -0.07 -0.02 0.00 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.06 0.02 0.01 0.06 -0.00 0.02 -0.02 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.23 -0.01 0.07 -0.07 0.20 -0.10 0.05 -0.25 0.13 -0.00 -0.03 -0.00 0.03 -0.08 0.00 -0.34 -0.23 -0.17 -0.16 -0.07 -0.03 0.66 0.01 -0.18 0.16 -0.07 0.03 0.03 0.04 0.04 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.02 0.01 0.03 0.04 0.11 0.08 -0.03 -0.03 -0.03 0.03 -0.03 0.00 -0.04 -0.01 0.10 0.03 -0.03 -0.05 0.02 0.01 -0.06 0.05 0.04 -0.00 0.05 0.02 0.01 -0.04 -0.04 -0.02 -0.01 -0.03 -0.03 -0.04 0.00 0.02 0.03 0.00 -0.01 -0.09 -0.00 -0.04 0.00 0.01 0.01 -0.00 0.01 0.01 0.01 -0.03 -0.01 0.17 0.14 -0.03 0.13 -0.38 0.25 -0.05 0.33 -0.22 0.15 0.14 0.09 -0.10 -0.17 0.02 -0.31 -0.22 -0.20 -0.14 -0.07 -0.04 0.32 -0.01 -0.10 -0.24 0.09 -0.05 0.05 0.07 0.06 0.04 -0.04 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.05 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.01 -0.12 -0.01 0.00 0.00 0.04 -0.03 0.01 -0.02 -0.03 0.23 0.06 -0.00 0.07 0.05 0.03 0.07 0.04 0.02 0.01 -0.01 -0.01 -0.10 -0.00 0.02 -0.07 -0.05 -0.03 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.48 -0.13 0.13 0.03 -0.07 0.01 -0.03 -0.06 0.03 0.10 0.02 0.03 0.00 -0.11 0.02 0.10 0.05 0.04 -0.44 -0.29 -0.18 -0.50 -0.04 0.10 -0.06 0.05 0.01 -0.00 0.00 0.00 0.05 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 0.13 0.02 0.03 -0.07 -0.02 0.07 0.09 0.08 -0.01 -0.00 -0.00 0.05 -0.07 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.04 -0.04 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.02 -0.03 -0.08 -0.03 0.03 0.03 -0.03 0.01 0.04 -0.14 0.03 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.02 0.02 -0.06 -0.04 -0.02 -0.06 -0.00 0.01 0.57 -0.48 -0.01 -0.01 -0.02 -0.01 -0.52 0.05 -0.22 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.13 0.04 -0.11 0.11 0.01 0.08 -0.04 0.01 0.06 0.04 0.01 0.00 -0.08 -0.04 0.01 -0.02 -0.02 0.00 -0.10 -0.10 -0.06 0.02 0.05 0.04 0.05 0.04 0.01 -0.00 -0.01 0.05 0.04 0.03 -0.06 0.01 0.03 -0.02 0.01 -0.00 0.01 -0.05 -0.06 -0.01 -0.00 -0.00 0.04 -0.13 -0.05 -0.34 -0.04 0.13 -0.05 0.09 0.03 0.19 -0.25 0.00 -0.10 0.03 0.00 -0.04 -0.06 -0.01 0.13 0.12 0.12 -0.02 -0.02 -0.00 0.02 0.02 0.00 -0.02 0.01 -0.01 0.01 0.01 0.01 0.68 -0.24 0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.00 0.03 -0.00 0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.00 -0.01 0.00 -0.00 0.04 -0.02 -0.02 -0.01 0.00 0.04 -0.02 -0.01 -0.05 0.01 -0.03 -0.04 -0.05 0.01 0.02 0.03 0.03 0.02 -0.15 -0.04 0.00 0.03 0.02 0.02 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 -0.04 0.02 0.01 0.01 -0.00 0.02 0.01 -0.15 0.26 -0.16 -0.02 0.06 -0.06 -0.05 0.08 0.01 0.64 0.02 0.15 -0.39 -0.04 -0.06 0.00 -0.01 0.02 0.09 0.07 0.06 -0.06 0.01 0.02 0.03 -0.01 0.00 0.26 0.27 0.22 -0.12 0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.04 -0.02 -0.02 -0.07 0.01 -0.03 -0.08 0.13 0.03 0.06 0.04 0.05 -0.07 -0.04 -0.06 0.04 -0.00 0.03 -0.03 0.03 0.02 -0.02 0.10 0.12 0.12 -0.03 -0.06 -0.05 -0.06 -0.05 -0.12 -0.01 0.02 -0.07 -0.06 -0.05 0.08 -0.01 -0.04 0.02 -0.03 -0.00 -0.03 0.08 0.10 0.02 0.01 0.01 0.01 -0.12 -0.06 0.30 -0.03 -0.12 0.01 0.09 -0.14 -0.01 -0.22 0.15 0.40 -0.07 0.04 0.02 0.08 -0.00 -0.01 -0.02 -0.03 -0.08 -0.07 -0.06 -0.04 -0.02 -0.00 0.20 -0.16 0.00 0.17 0.17 0.13 0.48 -0.20 0.11 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.02 0.02 0.02 0.01 -0.04 -0.01 -0.01 -0.03 -0.02 0.05 0.04 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.07 -0.07 -0.05 0.10 -0.00 -0.03 -0.04 -0.01 0.00 -0.06 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.05 0.05 0.07 0.01 0.00 0.00 0.01 0.03 0.02 -0.00 0.00 0.05 -0.03 0.03 0.02 0.06 0.03 -0.05 -0.01 -0.00 -0.00 0.08 -0.02 0.00 0.46 0.39 0.33 -0.41 -0.35 -0.26 0.21 0.01 -0.06 -0.07 0.06 0.00 0.09 0.09 0.08 -0.11 0.05 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.07 0.02 0.06 -0.01 -0.04 -0.04 -0.01 0.04 0.02 0.00 0.04 0.02 0.03 -0.06 0.02 0.01 0.01 0.05 0.02 -0.00 -0.05 -0.03 -0.01 -0.01 0.04 -0.00 -0.01 -0.01 -0.01 -0.00 0.18 -0.00 -0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.03 -0.01 -0.02 0.02 0.03 -0.03 -0.01 -0.00 -0.01 -0.03 -0.02 -0.13 0.48 -0.28 -0.02 0.11 -0.14 -0.10 0.19 -0.02 0.18 0.09 0.08 -0.49 -0.09 -0.04 0.16 0.13 0.12 -0.11 -0.09 -0.07 0.02 0.00 -0.01 0.07 -0.07 -0.01 -0.23 -0.21 -0.19 0.08 -0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.03 0.05 -0.13 -0.04 0.02 0.06 0.04 -0.01 0.20 0.10 -0.00 0.02 0.05 -0.02 0.07 0.00 -0.00 -0.01 0.01 0.01 -0.05 -0.07 -0.03 0.00 0.01 0.02 0.03 0.02 -0.06 0.00 0.01 0.04 0.04 0.03 -0.06 0.00 0.02 0.02 -0.16 -0.08 0.01 -0.02 -0.03 0.01 0.00 -0.00 -0.09 -0.05 -0.07 0.23 0.02 0.02 0.12 -0.40 0.18 -0.20 0.45 -0.16 -0.24 -0.00 -0.05 0.26 -0.00 0.03 0.09 0.08 0.06 -0.13 -0.11 -0.08 0.15 0.00 -0.05 -0.00 -0.17 -0.09 0.08 0.06 0.07 0.21 -0.09 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.05 -0.05 -0.01 0.03 -0.02 -0.02 0.03 0.03 0.01 -0.03 -0.03 -0.02 -0.01 -0.00 0.03 0.02 0.01 0.07 -0.01 -0.02 0.04 0.03 0.02 -0.05 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.53 -0.37 0.10 0.05 -0.16 0.12 0.01 -0.19 0.09 0.56 -0.12 0.06 -0.12 0.09 -0.01 0.05 0.03 0.03 -0.12 -0.10 -0.08 0.12 -0.01 -0.05 0.02 -0.00 0.01 -0.13 -0.04 -0.16 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.06 -0.01 -0.04 -0.03 0.03 -0.00 0.01 -0.07 -0.03 -0.10 -0.07 0.06 0.05 0.00 0.04 -0.02 0.02 -0.01 0.05 -0.01 -0.04 -0.03 -0.02 -0.01 0.05 0.03 0.02 -0.02 0.00 0.01 0.04 0.04 0.04 -0.08 -0.01 0.01 0.00 0.08 0.05 0.01 -0.02 -0.02 0.01 -0.00 0.01 0.07 -0.02 0.02 0.45 0.46 -0.35 0.01 0.15 -0.16 -0.12 0.06 0.04 -0.20 0.00 -0.07 0.35 -0.10 0.08 -0.02 -0.02 -0.04 -0.17 -0.14 -0.10 0.13 -0.02 -0.06 0.19 -0.04 0.06 -0.01 0.08 -0.07 -0.11 0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.07 0.07 -0.01 0.00 -0.00 -0.07 -0.00 0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.72 -0.66 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.05 0.09 0.06 0.08 -0.08 -0.00 -0.01 0.05 0.02 -0.05 -0.04 0.00 -0.00 -0.03 0.00 -0.02 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.01 -0.00 0.03 -0.11 -0.04 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.12 0.05 -0.03 0.18 0.20 -0.19 -0.18 0.54 -0.18 0.10 -0.36 0.15 0.04 -0.04 -0.03 0.13 -0.05 0.04 -0.03 -0.03 -0.03 -0.07 -0.06 -0.04 0.03 -0.01 -0.02 -0.39 0.19 -0.07 -0.03 -0.04 -0.02 0.24 0.00 0.11 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.04 0.07 -0.01 0.02 -0.12 0.06 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.07 -0.29 0.19 -0.14 0.40 -0.36 0.03 0.63 -0.34 0.12 -0.02 0.03 0.06 0.03 -0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.00 -0.03 -0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.04 0.01 0.01 -0.00 -0.03 0.02 0.00 -0.03 -0.10 -0.10 0.16 0.07 0.03 -0.11 0.01 0.05 0.01 -0.01 -0.01 -0.15 -0.01 0.04 0.13 0.06 0.03 0.00 -0.00 0.00 0.02 -0.12 -0.14 0.01 0.01 0.01 -0.00 0.00 -0.00 0.39 0.13 -0.09 0.01 0.00 0.03 -0.03 -0.04 0.03 0.12 -0.08 -0.04 0.23 -0.09 0.07 0.02 0.14 0.15 0.14 0.27 0.25 -0.54 0.08 0.26 -0.01 0.01 0.00 -0.07 -0.08 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 0.02 0.01 0.01 0.02 0.01 0.00 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.02 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.12 0.09 0.07 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.16 -0.13 -0.10 -0.00 0.00 -0.00 0.15 -0.04 -0.01 -0.01 0.03 -0.02 -0.00 -0.02 0.01 -0.06 0.03 0.02 -0.07 0.08 -0.03 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.04 0.01 0.02 -0.02 0.01 -0.00 0.52 0.60 0.49 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 0.01 0.07 -0.00 0.01 -0.02 0.00 0.00 -0.11 0.07 -0.01 0.01 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.01 -0.01 0.06 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.31 0.11 0.01 -0.01 -0.02 0.01 0.04 0.03 -0.02 0.43 -0.24 -0.13 0.66 -0.30 0.22 0.01 0.01 -0.01 0.06 0.03 0.02 0.08 -0.00 -0.03 0.04 -0.04 -0.01 0.02 0.03 0.03 -0.04 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.15 -0.05 0.06 -0.07 0.03 -0.02 0.01 0.03 0.02 -0.03 -0.01 0.00 -0.09 0.05 0.03 0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.11 0.02 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.03 0.01 0.09 0.03 -0.04 -0.04 -0.07 -0.56 0.70 -0.16 -0.05 -0.06 0.02 0.00 -0.07 0.02 -0.02 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 -0.04 -0.00 0.01 0.11 -0.16 -0.03 -0.00 -0.00 -0.00 -0.15 -0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.13 -0.04 0.03 -0.08 0.04 -0.02 -0.01 0.04 0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.05 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.04 0.02 0.02 -0.05 0.02 -0.19 0.59 0.42 -0.53 -0.11 0.12 -0.02 0.02 0.02 -0.04 0.04 -0.02 0.02 0.02 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.03 -0.10 -0.03 -0.00 -0.00 -0.00 -0.22 -0.00 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.03 -0.06 -0.01 0.05 0.00 -0.01 -0.02 0.02 0.03 -0.03 -0.03 -0.02 0.02 -0.01 -0.01 -0.04 -0.04 -0.03 -0.03 0.01 0.02 -0.00 0.00 -0.00 0.04 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.07 -0.04 0.00 -0.00 -0.05 0.04 -0.02 0.00 0.11 0.43 0.46 0.36 0.50 -0.28 0.15 0.12 0.08 0.14 0.11 0.07 0.15 0.01 -0.03 0.00 -0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.03 0.01 0.12 0.00 -0.03 -0.04 0.05 0.06 -0.05 -0.06 -0.05 -0.02 0.00 0.01 -0.08 -0.09 -0.07 -0.08 0.02 0.05 -0.00 -0.00 -0.00 0.09 0.04 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.15 -0.05 -0.00 -0.01 0.02 -0.08 0.06 0.01 -0.02 -0.12 -0.26 -0.29 -0.33 -0.30 0.16 0.34 0.25 0.20 0.30 0.23 0.16 0.33 0.02 -0.08 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.09 0.01 -0.11 0.03 -0.03 -0.13 0.11 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.21 -0.19 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.23 -0.08 0.07 -0.01 0.03 -0.02 0.05 -0.18 -0.11 0.20 -0.09 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.48 0.33 -0.05 0.00 0.00 0.00 -0.54 0.03 -0.24 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.11 -0.20 -0.26 -0.18 0.07 0.13 0.01 0.15 0.17 0.00 -0.00 -0.00 0.01 -0.14 -0.16 0.23 -0.11 -0.19 -0.00 0.00 -0.00 -0.14 0.23 0.30 0.00 0.00 0.00 -0.00 0.00 -0.00 0.32 0.06 -0.05 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.04 0.00 0.00 -0.35 -0.13 -0.04 0.22 0.01 -0.05 -0.39 -0.12 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.22 -0.09 -0.02 0.27 0.04 -0.03 0.31 0.19 0.12 0.00 -0.00 -0.00 -0.23 -0.15 -0.10 -0.28 -0.07 0.01 -0.00 0.00 0.00 0.11 0.08 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.01 0.01 -0.02 0.05 -0.02 -0.02 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.33 -0.34 -0.29 0.19 0.21 0.17 0.24 -0.09 -0.18 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 -0.00 -0.01 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.18 -0.31 -0.06 -0.02 -0.00 0.03 0.06 0.12 0.12 0.40 -0.46 -0.03 0.31 0.60 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.04 0.02 -0.01 -0.04 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.28 -0.47 -0.39 -0.12 -0.01 0.13 0.29 0.55 -0.06 -0.19 0.21 0.01 -0.09 -0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.05 0.03 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.37 0.61 -0.44 -0.13 -0.01 0.09 0.21 0.41 0.04 0.14 -0.15 -0.01 0.03 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.79 -0.31 -0.53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 0.01 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.06 0.09 -0.14 -0.04 -0.00 -0.02 -0.04 -0.07 -0.13 -0.45 0.50 -0.04 0.33 0.61 0.03 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.07 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.06 0.11 0.74 0.23 0.01 0.11 0.27 0.51 -0.02 -0.07 0.08 -0.01 0.05 0.10 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.62 -0.32 -0.57 0.02 -0.01 -0.01 0.10 0.29 0.29 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.05 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.29 0.15 0.26 -0.06 0.03 0.05 0.21 0.62 0.62 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.03 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.04 0.69 -0.37 -0.61 0.02 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.02 0.00 -0.00 -0.00 -0.04 0.89 0.45 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.47 0.67 0.57 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 371.02153 1.0 -5.9E-4 1.7E-4 5.9E-4 1.0 2.0E-5 -1.7E-4 -2.0E-5 1.0 asymmetric 1 0.01557 0.00569 0.00481 0.32452 0.11866 0.10024 620209.8 30.12 38.72 41.99 52.84 61.49 91.85 107.66 122.36 137.51 181.33 201.48 230.43 240.51 257.06 302.51 308.24 348.45 455.06 491.24 506.56 530.07 565.99 574.56 594.64 619.20 655.18 703.41 752.93 762.04 821.00 835.21 843.61 952.47 955.46 990.11 1017.51 1036.44 1058.10 1089.27 1174.35 1193.72 1207.05 1270.40 1271.48 1301.42 1302.45 1311.41 1405.08 1414.17 1426.77 1434.51 1484.92 1507.87 1510.54 1528.27 1579.36 1590.12 1606.13 1621.38 1635.59 1687.97 1711.81 1757.15 1778.56 1839.18 1843.87 1857.78 1873.93 1888.36 1914.46 1960.73 1968.71 1969.35 2008.39 2021.68 2031.32 2044.11 2074.49 2116.81 2149.62 2160.65 2165.27 2212.45 2293.29 2335.40 4441.14 4447.93 4460.27 4521.75 4531.28 4537.59 4596.60 4621.03 4626.77 4692.34 4704.54 0.236225 0.257268 0.258212 0.181931 -2061.439536 -2061.418493 -2061.417549 -2061.493830 161.438 76.336 160.547 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.675 159.661 70.375 81.246 1 0.593 1.986 6.544 2 0.593 1.984 6.045 3 0.593 1.984 5.884 4 0.594 1.982 5.428 5 0.595 1.980 5.128 6 0.597 1.972 4.335 7 0.599 1.966 4.022 8 0.601 1.960 3.771 9 0.603 1.952 3.543 10 0.611 1.927 3.006 11 0.615 1.913 2.803 12 0.622 1.891 2.548 13 0.624 1.883 2.467 14 0.629 1.869 2.342 15 0.642 1.825 2.041 16 0.644 1.819 2.007 17 0.658 1.776 1.787 18 0.703 1.643 1.329 19 0.721 1.593 1.205 20 0.729 1.571 1.157 21 0.741 1.537 1.086 22 0.761 1.484 0.987 23 0.765 1.472 0.965 24 0.777 1.441 0.915 25 0.792 1.404 0.857 26 0.814 1.349 0.780 27 0.845 1.275 0.686 28 0.878 1.198 0.602 29 0.885 1.184 0.588 30 0.927 1.095 0.503 31 0.937 1.073 0.484 32 0.943 1.061 0.474 0.207785e-83 -83.682387 -192.685816 0.941191e+25 24.973678 57.504018 0.529516e-99 -99.276121 -228.591716 1 0.989501e+01 0.995416 2.292031 2 0.769460e+01 0.886186 2.040519 3 0.709536e+01 0.850975 1.959442 4 0.563488e+01 0.750884 1.728975 5 0.484033e+01 0.684875 1.576983 6 0.323340e+01 0.509659 1.173533 7 0.275447e+01 0.440037 1.013224 8 0.241958e+01 0.383740 0.883594 9 0.214911e+01 0.332259 0.765055 10 0.161915e+01 0.209288 0.481904 11 0.145199e+01 0.161965 0.372937 12 0.126225e+01 0.101144 0.232894 13 0.120666e+01 0.081586 0.187858 14 0.112468e+01 0.051028 0.117497 15 0.944531e+00 -0.024784 -0.057066 16 0.925497e+00 -0.033625 -0.077425 17 0.808835e+00 -0.092140 -0.212160 18 0.595657e+00 -0.225004 -0.518091 19 0.543351e+00 -0.264919 -0.609999 20 0.523319e+00 -0.281233 -0.647564 21 0.494700e+00 -0.305658 -0.703804 22 0.455265e+00 -0.341735 -0.786875 23 0.446545e+00 -0.350135 -0.806215 24 0.427019e+00 -0.369553 -0.850926 25 0.404743e+00 -0.392820 -0.904502 26 0.374940e+00 -0.426038 -0.980989 27 0.339474e+00 -0.469194 -1.080359 28 0.307506e+00 -0.512146 -1.179260 29 0.302055e+00 -0.519914 -1.197146 30 0.269549e+00 -0.569362 -1.311004 31 0.262372e+00 -0.581083 -1.337994 32 0.258237e+00 -0.587981 -1.353877 0.239852e+10 9.379944 21.598119 1 0.104076e+02 1.017352 2.342540 2 0.821083e+01 0.914387 2.105454 3 0.761296e+01 0.881554 2.029852 4 0.615702e+01 0.789370 1.817592 5 0.536609e+01 0.729658 1.680099 6 0.377183e+01 0.576552 1.327559 7 0.329948e+01 0.518445 1.193765 8 0.297070e+01 0.472859 1.088798 9 0.270651e+01 0.432409 0.995660 10 0.219460e+01 0.341355 0.785999 11 0.203567e+01 0.308708 0.710825 12 0.185767e+01 0.268969 0.619323 13 0.180615e+01 0.256754 0.591199 14 0.173081e+01 0.238250 0.548591 15 0.156871e+01 0.195542 0.450253 16 0.155192e+01 0.190870 0.439496 17 0.145090e+01 0.161638 0.372185 18 0.127769e+01 0.106427 0.245056 19 0.123840e+01 0.092860 0.213818 20 0.122378e+01 0.087705 0.201947 21 0.120337e+01 0.080399 0.185125 22 0.117621e+01 0.070487 0.162302 23 0.117037e+01 0.068325 0.157324 24 0.115753e+01 0.063532 0.146288 25 0.114329e+01 0.058155 0.133907 26 0.112496e+01 0.051139 0.117751 27 0.110435e+01 0.043108 0.099259 28 0.108699e+01 0.036226 0.083415 29 0.108416e+01 0.035091 0.080801 30 0.106803e+01 0.028583 0.065815 31 0.106466e+01 0.027210 0.062654 32 0.106275e+01 0.026431 0.060859 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.139695e+08 7.145181 16.452388 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6757613 1.327E-9 5.977E-6 0.2362254 0.2572679 -2061.4184934 -2061.4175492 -2061.4938303 -4.02428,-4.4113085,8.4355886,-2.5493109,6.3635895,2.5606716 C01 [X(C13H11Cl2F4N3O1)] 1.1732702 2.0325556 1.7201607 -0.1423249 0.0305727 0.001619 0.0469853 -0.5085271 -0.4781947 0.0376686 -0.5125812 -0.6859546 -0.8534759 0.5126894 0.0693758 0.4759094 -0.439897 -0.080477 0.0546839 -0.070839 -0.138536 -0.6999622 -0.2170689 -0.0169755 -0.5372273 -1.1131786 -0.0340718 -0.1143684 -0.0488568 -0.4284542 -0.5063602 -0.0336603 0.1605368 0.0066879 -0.4588535 0.1225087 -0.1049572 0.2813479 -1.2445077 -0.4529079 -0.0408412 0.1896507 -0.0281089 -0.4332162 0.1045966 0.3405164 0.2154311 -1.0790532 -0.444396 -0.2381101 0.0554537 -0.1659599 -1.1433296 0.0887571 0.0163238 -0.0672262 -0.370513 -2.128415 0.3067776 -0.3471239 0.3963899 -0.7293635 0.0380626 -0.3274682 -0.0003707 -0.7608998 -0.5683762 -0.3609833 -0.0786473 -0.3931469 -0.3382614 0.0393599 -0.3021876 -0.0300307 -0.1664086 -0.6779272 0.0150292 0.1385324 0.2149465 -0.1874141 0.0045421 0.2989198 0.1199005 -0.3096436 -0.7762507 -0.1569816 0.0475473 -0.1668727 -0.8058745 -0.1474755 0.0009664 -0.2534687 -0.5436059 0.0281061 -0.0364242 -0.0524197 -0.1297498 0.1027428 -0.0549149 -0.1925061 0.0124786 0.1059564 0.3919177 0.40018 0.0221555 0.2673202 0.5314973 -0.0492845 0.1817481 -0.0024071 0.3163703 1.323076 -0.2743931 -0.0287868 -0.3566418 0.4487092 -0.0282454 -0.0931531 0.0422234 0.3470062 0.0497555 -0.1619193 0.0272414 -0.2031678 -0.1026206 -0.1589078 0.0125544 -0.1223853 -0.2758665 0.158469 -0.1111604 -0.0124734 -0.0617154 0.6449921 0.773228 0.0467887 0.7212279 0.874918 -0.0303808 -0.0928877 -0.021855 -0.034132 -0.0416798 0.1352338 0.0342248 0.1067578 0.0101721 2.1309853 0.2710257 0.2972807 0.5346732 1.7068503 -0.1245944 0.7124597 -0.245786 2.0543819 -0.3075242 0.2053651 0.1016033 0.1932276 -0.3618575 -0.1833901 0.0847588 -0.1715883 -0.2451846 -0.3494032 0.1257723 -0.0207018 0.1163842 -0.1698877 0.0552695 -0.0109468 0.0462807 -0.0898381 0.7392618 0.4526712 0.0261258 0.2798416 0.3461936 0.0425122 0.0650085 0.0410161 0.1276603 1.1654846 -0.7137634 -0.0208147 -0.7282722 0.5338019 0.1766722 -0.0506976 0.1864325 0.1731656 0.9142002 0.2677197 -0.2194828 0.1176717 1.5648853 -0.1932535 -0.4190755 -0.1240111 1.4322866 0.4914672 -0.128866 -0.1669988 -0.0864855 0.3061803 0.2691283 -0.1933726 0.2735175 0.2657672 0.0683994 0.0006699 -0.0136494 0.0091457 0.0172656 -0.0321707 0.0387488 -0.0386045 -0.0349749 -0.0217063 0.0063929 -0.0229104 0.1263186 -0.0460462 0.0230476 -0.0414848 0.0303769 0.11535 0.0623437 -0.0430446 0.0613346 -0.0753691 0.0206279 -0.0540859 0.0083346 -0.051048 -0.0354969 -0.0440726 -0.0340996 0.0279497 0.0396959 -0.0419222 0.0760998 0.0169289 0.1105595 0.0252954 -0.0204174 0.0039943 -0.0409996 0.0406309 0.0745472 -0.0210435 -0.0014333 -0.0913589 -0.0352879 0.0277377 0.0142437 -0.0916765 0.01797 0.1418214 -0.0352361 -0.0919652 -0.0354341 0.0685088 0.0916308 0.0192111 -0.0568834 0.0181885 0.1607344 -0.0336737 -0.0564967 -0.0353904 0.1185675 0.1319124 0.0505605 0.0125922 0.0393958 0.0959035 -0.0974551 0.0052374 -0.0958618 0.0833831 0.1380645 0.004559 0.017113 -0.0170801 0.1206876 -0.0593011 0.0072952 -0.0713042 0.1627304 -0.0048995 -0.0126145 -0.0467667 0.059951 0.0401227 0.0071705 0.0338494 -0.0294294 0.0353265 0.1159886 -0.030616 0.0030541 -0.0174045 0.0643663 -0.0904132 0.0030967 -0.0895679 0.1273795 309.1495347|-27.4738338|272.0522959|8.6389507|47.210977|249.9651217 0.000002763 -0.000007671 -0.000003652 -0.000006780 -0.000003222 0.000001161 -0.000003016 -0.000004320 0.000000380 0.000000393 -0.000000532 0.000002385 0.000002695 0.000009960 -0.000007930 0.000003972 0.000010210 -0.000001496 -0.000013529 0.000001019 -0.000008070 0.000012155 -0.000005952 -0.000000505 0.000003242 -0.000003283 -0.000002500 0.000006762 0.000008048 -0.000008975 -0.000001190 -0.000007210 0.000002760 -0.000003536 0.000021812 -0.000011339 -0.000000580 0.000005016 0.000003347 0.000007267 -0.000000718 0.000000979 0.000001021 0.000000330 -0.000000443 0.000001102 -0.000008845 -0.000002708 0.000011510 0.000018963 0.000009940 -0.000001708 0.000001931 -0.000001135 -0.000001529 -0.000002414 0.000005251 -0.000013274 -0.000009944 -0.000002150 -0.000006096 -0.000009235 -0.000003202 -0.000000902 -0.000004247 0.000011858 0.000002566 -0.000004850 0.000001785 -0.000000851 0.000001127 -0.000000112 0.000001161 0.000001873 -0.000000090 0.000000883 -0.000006548 0.000000580 -0.000000786 0.000003664 0.000004504 -0.000005420 0.000005758 0.000005113 -0.000002398 0.000000690 0.000002592 -0.000001427 -0.000004246 -0.000000202 -0.000003557 -0.000003967 0.000001899 0.000001470 -0.000008137 0.000000946 0.000001417 0.000006054 0.000004303 0.000006197 -0.000001113 -0.000005275 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF263/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF263 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.4832533417 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422976718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394777 0.000000 7.077890 9.276926 0.000000 6.807344 9.120117 2.184338 0.000000 7.237181 10.837919 2.787331 3.543063 0.000000 6.962350 10.692433 3.544910 2.779052 2.203752 0.000000 5.068832 8.201968 2.255827 2.256007 2.762365 2.757105 0.000000 3.604707 6.681946 6.156533 4.810015 6.555250 5.291034 4.208479 0.000000 3.645517 7.617493 6.737661 5.443961 6.568171 5.213482 4.613259 1.361761 0.000000 3.924911 6.542963 8.318080 6.982477 8.619327 7.319001 6.326892 2.194131 2.261473 0.000000 3.150146 6.083456 4.273792 3.736291 5.090562 4.635912 2.408781 2.483872 3.254778 4.341637 0.000000 3.985700 6.749977 4.743858 3.450484 5.465563 4.371681 2.952880 1.457537 2.462351 3.608990 1.543953 0.000000 4.391169 6.798143 2.832416 2.838871 4.140204 4.136926 1.465533 3.816421 4.556308 5.815240 1.527238 2.521443 0.000000 2.762861 4.567769 5.308582 4.941635 6.452611 6.142259 3.760574 3.001861 3.952777 4.257753 1.516814 2.522608 2.511438 0.000000 1.766268 4.010229 6.515555 6.236512 7.355543 7.098064 4.814530 3.455252 4.119621 4.045033 2.565360 3.500111 3.706815 1.400053 0.000000 4.036578 4.015892 5.459653 5.104277 7.132300 6.852054 4.410498 3.833244 5.007141 4.994168 2.530664 3.202623 2.993004 1.401995 2.384337 0.000000 6.376618 9.142207 1.378719 1.379324 2.367114 2.365082 1.334370 5.080084 5.536524 7.265538 3.531283 3.735069 2.393519 4.823228 6.002055 5.211263 0.000000 2.691801 2.719447 7.606842 7.388184 8.655477 8.452514 6.089486 4.524941 5.247062 4.639071 3.852776 4.680144 4.859862 2.449422 1.393145 2.779040 7.221939 0.000000 4.540464 2.730446 6.704770 6.440845 8.459137 8.239685 5.765741 4.822226 5.978180 5.498548 3.825393 4.455202 4.326491 2.446529 2.775746 1.389466 6.564143 2.423394 0.000000 3.762893 5.972091 7.227506 5.891423 7.846548 6.616519 5.380550 1.343742 2.209051 1.327917 3.337666 2.521220 4.736542 3.249673 3.401756 3.839769 6.254509 4.110569 4.484478 0.000000 3.987974 1.762348 7.665742 7.452212 9.124683 8.934355 6.467125 5.094634 6.060873 5.324801 4.321215 5.048467 5.085811 2.805434 2.387778 2.388970 7.439623 1.387480 1.389872 4.586448 0.000000 7.217245 10.534406 2.362215 2.357314 1.364820 1.364991 2.372768 5.884265 6.032958 8.020967 4.672303 4.722535 3.749907 6.090186 7.147978 6.642221 1.538798 8.446794 8.012036 7.166834 8.804064 0.000000 3.802494 7.487419 7.988082 6.680356 7.866803 6.515679 5.865646 2.094839 1.321279 1.362104 4.221305 3.494772 5.648948 4.538245 4.377329 5.528909 6.822960 5.252200 6.258065 2.099272 6.119700 7.354221 0.000000 2.594798 6.551393 4.639724 4.274147 4.867272 4.509307 2.516999 2.685464 2.989322 4.369380 1.090295 2.146765 2.116427 2.143128 2.667052 3.411868 3.805114 4.055074 4.583777 3.640674 4.816547 4.674219 3.974108 0.000000 4.668866 7.818863 4.363461 2.855829 4.736493 3.378008 2.573171 2.066304 2.599627 4.231845 2.176748 1.088477 2.714449 3.466402 4.436279 4.162552 3.160351 5.688721 5.471115 3.315952 6.101746 3.895462 3.825140 2.501058 0.000000 4.732456 6.549748 4.834804 3.383478 6.018436 4.910153 3.468674 2.070611 3.296968 3.959025 2.179387 1.090601 2.826361 2.748467 3.885068 2.921235 3.987094 4.858722 4.112866 2.700440 4.929539 5.128275 4.147221 3.057252 1.771870 0.000000 4.392903 6.608443 3.013691 3.679814 4.335243 4.818742 2.067975 4.640270 5.315622 6.483901 2.171126 3.477705 1.088958 2.713843 3.704085 3.157246 2.971928 4.742075 4.316660 5.460363 4.971506 4.249750 6.337044 2.504793 3.745006 3.796148 0.000000 5.195525 6.811071 2.675730 2.458485 4.603041 4.471435 2.095495 4.137134 5.082061 6.143510 2.186297 2.736791 1.089091 2.875090 4.228983 2.852843 2.462836 5.220795 4.161128 4.936249 5.168957 3.979536 6.140246 3.042698 2.960272 2.608848 1.780058 0.000000 4.909335 4.858971 4.825771 4.387636 6.783525 6.467185 4.118411 4.077052 5.322576 5.511517 2.718808 3.152631 2.751315 2.150215 3.372185 1.083211 4.669302 3.861958 2.128701 4.244844 3.364275 6.160679 5.991532 3.753426 3.965173 2.614342 3.074185 2.230630 0.000000 2.804905 2.864153 8.541153 8.355758 9.402912 9.223735 6.934470 5.178914 5.706835 4.926257 4.719177 5.527290 5.786455 3.424682 2.154968 3.860200 8.125756 1.081197 3.405016 4.672295 2.154338 9.277454 5.522072 4.738138 6.505073 5.795855 5.615967 6.233729 4.943072 0.000000 5.622231 2.878152 7.077599 6.828584 9.084029 8.879692 6.428393 5.638501 6.868701 6.305748 4.682905 5.190956 4.982271 3.423560 3.857696 2.152565 7.070492 3.403960 1.081967 5.250242 2.154933 8.569898 7.147099 5.530762 6.169170 4.664425 4.972735 4.609970 2.454661 4.300055 0.000000 4.220098 5.298831 7.308361 6.006194 8.291537 7.150786 5.682409 2.129760 3.235528 2.154835 3.556205 2.843502 4.822281 3.136936 3.403093 3.327886 6.478796 3.852100 3.784113 1.078378 4.011152 7.554302 3.156798 4.107392 3.774197 2.630854 5.506870 4.826632 3.699169 4.517898 4.417597 0.000000 8.257698 11.324278 2.619578 2.612792 2.014236 2.015045 3.309872 6.715548 6.920577 8.866456 5.581864 5.517738 4.568871 6.959719 8.092030 7.370613 2.187351 9.357967 8.727086 7.971084 9.616906 1.089909 8.236990 5.689488 4.667289 5.773781 5.067294 4.593542 6.769279 10.229092 9.190442 8.298265 0.000000 4.306140 8.266766 8.804555 7.527852 8.404439 7.037391 6.630584 3.135001 2.099973 2.153067 5.134350 4.481819 6.538618 5.481858 5.175480 6.539173 7.598112 6.003237 7.228979 3.140957 6.974848 7.976189 1.078718 4.731095 4.686366 5.189802 7.183281 7.103934 7.039731 6.121815 8.142755 4.170016 8.870922 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245220 0.1186578 0.1002381 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.80D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 598 598 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67576128712 -2061.67576129 1 2.055415895953e+03 -9.488625427789e+03 3.060083673646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT796.900S Wed Aug 25 11:47:36 2021 GINC-CIBELES2-316 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF263 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6757613 RMSD=2.836e-09 Dipole=1.1732699,2.0325556,1.7201608 Quadrupole=-4.0242793,-4.4113086,8.4355879,-2.5493097,6.3635891,2.5606712 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9581314317 -0.5334128658 -2.3005257124 0 -4.8031913137 3.2407850597 0.3003749834 0 4.272473761 1.3286615492 0.4938921678 0 3.4888875002 -0.2590671911 1.7731268001 0 5.2103489161 -0.5810421921 -1.3068404569 0 4.4097301571 -2.1768496475 -0.0149693965 0 2.6842207928 -0.0487613871 -0.3239789738 0 -0.8272586148 -2.1117958453 0.7365367147 0 -0.7075910262 -3.1686358852 -0.1138519198 0 -2.8350961303 -2.9903490595 0.6319347813 0 0.2828626016 -0.0682993207 -0.1360309045 0 0.2653933134 -1.1700538833 0.9454606985 0 1.5335360469 0.7965674258 0.0063720405 0 -0.976528506 0.7747781847 -0.073758246 0 -2.0366738707 0.6338981545 -0.9773035235 0 -1.1541746322 1.7007099504 0.9638741748 0 3.7621103918 0.0484265757 0.456566593 0 -3.2092529456 1.3797361429 -0.8791369113 0 -2.3084005092 2.4635163634 1.0923406905 0 -2.1004997009 -2.0156992657 1.155183377 0 -3.325342905 2.2908623338 0.1608023772 0 4.8799216039 -0.8954085258 -0.0204787436 0 -1.9334837343 -3.6609617067 -0.1379363954 0 0.3471443351 -0.5548273564 -1.1096337353 0 1.1955723375 -1.7349960037 0.9257194165 0 0.1422899576 -0.7299932225 1.9357141372 0 1.523620185 1.6194733106 -0.7067605744 0 1.6518373595 1.1885222026 1.0155774207 0 -0.3728758611 1.822609508 1.704183783 0 -4.0091513531 1.2446496675 -1.5939106703 0 -2.4140012883 3.1714437658 1.9037218254 0 -2.4354587695 -1.2455121025 1.8315803161 0 5.7622686772 -0.8226146569 0.6151831211 0 -2.1837384002 -4.533152785 -0.7212790011 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF263/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF263 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2311.4832533417 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422976718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394777 0.000000 7.077890 9.276926 0.000000 6.807344 9.120117 2.184338 0.000000 7.237181 10.837919 2.787331 3.543063 0.000000 6.962350 10.692433 3.544910 2.779052 2.203752 0.000000 5.068832 8.201968 2.255827 2.256007 2.762365 2.757105 0.000000 3.604707 6.681946 6.156533 4.810015 6.555250 5.291034 4.208479 0.000000 3.645517 7.617493 6.737661 5.443961 6.568171 5.213482 4.613259 1.361761 0.000000 3.924911 6.542963 8.318080 6.982477 8.619327 7.319001 6.326892 2.194131 2.261473 0.000000 3.150146 6.083456 4.273792 3.736291 5.090562 4.635912 2.408781 2.483872 3.254778 4.341637 0.000000 3.985700 6.749977 4.743858 3.450484 5.465563 4.371681 2.952880 1.457537 2.462351 3.608990 1.543953 0.000000 4.391169 6.798143 2.832416 2.838871 4.140204 4.136926 1.465533 3.816421 4.556308 5.815240 1.527238 2.521443 0.000000 2.762861 4.567769 5.308582 4.941635 6.452611 6.142259 3.760574 3.001861 3.952777 4.257753 1.516814 2.522608 2.511438 0.000000 1.766268 4.010229 6.515555 6.236512 7.355543 7.098064 4.814530 3.455252 4.119621 4.045033 2.565360 3.500111 3.706815 1.400053 0.000000 4.036578 4.015892 5.459653 5.104277 7.132300 6.852054 4.410498 3.833244 5.007141 4.994168 2.530664 3.202623 2.993004 1.401995 2.384337 0.000000 6.376618 9.142207 1.378719 1.379324 2.367114 2.365082 1.334370 5.080084 5.536524 7.265538 3.531283 3.735069 2.393519 4.823228 6.002055 5.211263 0.000000 2.691801 2.719447 7.606842 7.388184 8.655477 8.452514 6.089486 4.524941 5.247062 4.639071 3.852776 4.680144 4.859862 2.449422 1.393145 2.779040 7.221939 0.000000 4.540464 2.730446 6.704770 6.440845 8.459137 8.239685 5.765741 4.822226 5.978180 5.498548 3.825393 4.455202 4.326491 2.446529 2.775746 1.389466 6.564143 2.423394 0.000000 3.762893 5.972091 7.227506 5.891423 7.846548 6.616519 5.380550 1.343742 2.209051 1.327917 3.337666 2.521220 4.736542 3.249673 3.401756 3.839769 6.254509 4.110569 4.484478 0.000000 3.987974 1.762348 7.665742 7.452212 9.124683 8.934355 6.467125 5.094634 6.060873 5.324801 4.321215 5.048467 5.085811 2.805434 2.387778 2.388970 7.439623 1.387480 1.389872 4.586448 0.000000 7.217245 10.534406 2.362215 2.357314 1.364820 1.364991 2.372768 5.884265 6.032958 8.020967 4.672303 4.722535 3.749907 6.090186 7.147978 6.642221 1.538798 8.446794 8.012036 7.166834 8.804064 0.000000 3.802494 7.487419 7.988082 6.680356 7.866803 6.515679 5.865646 2.094839 1.321279 1.362104 4.221305 3.494772 5.648948 4.538245 4.377329 5.528909 6.822960 5.252200 6.258065 2.099272 6.119700 7.354221 0.000000 2.594798 6.551393 4.639724 4.274147 4.867272 4.509307 2.516999 2.685464 2.989322 4.369380 1.090295 2.146765 2.116427 2.143128 2.667052 3.411868 3.805114 4.055074 4.583777 3.640674 4.816547 4.674219 3.974108 0.000000 4.668866 7.818863 4.363461 2.855829 4.736493 3.378008 2.573171 2.066304 2.599627 4.231845 2.176748 1.088477 2.714449 3.466402 4.436279 4.162552 3.160351 5.688721 5.471115 3.315952 6.101746 3.895462 3.825140 2.501058 0.000000 4.732456 6.549748 4.834804 3.383478 6.018436 4.910153 3.468674 2.070611 3.296968 3.959025 2.179387 1.090601 2.826361 2.748467 3.885068 2.921235 3.987094 4.858722 4.112866 2.700440 4.929539 5.128275 4.147221 3.057252 1.771870 0.000000 4.392903 6.608443 3.013691 3.679814 4.335243 4.818742 2.067975 4.640270 5.315622 6.483901 2.171126 3.477705 1.088958 2.713843 3.704085 3.157246 2.971928 4.742075 4.316660 5.460363 4.971506 4.249750 6.337044 2.504793 3.745006 3.796148 0.000000 5.195525 6.811071 2.675730 2.458485 4.603041 4.471435 2.095495 4.137134 5.082061 6.143510 2.186297 2.736791 1.089091 2.875090 4.228983 2.852843 2.462836 5.220795 4.161128 4.936249 5.168957 3.979536 6.140246 3.042698 2.960272 2.608848 1.780058 0.000000 4.909335 4.858971 4.825771 4.387636 6.783525 6.467185 4.118411 4.077052 5.322576 5.511517 2.718808 3.152631 2.751315 2.150215 3.372185 1.083211 4.669302 3.861958 2.128701 4.244844 3.364275 6.160679 5.991532 3.753426 3.965173 2.614342 3.074185 2.230630 0.000000 2.804905 2.864153 8.541153 8.355758 9.402912 9.223735 6.934470 5.178914 5.706835 4.926257 4.719177 5.527290 5.786455 3.424682 2.154968 3.860200 8.125756 1.081197 3.405016 4.672295 2.154338 9.277454 5.522072 4.738138 6.505073 5.795855 5.615967 6.233729 4.943072 0.000000 5.622231 2.878152 7.077599 6.828584 9.084029 8.879692 6.428393 5.638501 6.868701 6.305748 4.682905 5.190956 4.982271 3.423560 3.857696 2.152565 7.070492 3.403960 1.081967 5.250242 2.154933 8.569898 7.147099 5.530762 6.169170 4.664425 4.972735 4.609970 2.454661 4.300055 0.000000 4.220098 5.298831 7.308361 6.006194 8.291537 7.150786 5.682409 2.129760 3.235528 2.154835 3.556205 2.843502 4.822281 3.136936 3.403093 3.327886 6.478796 3.852100 3.784113 1.078378 4.011152 7.554302 3.156798 4.107392 3.774197 2.630854 5.506870 4.826632 3.699169 4.517898 4.417597 0.000000 8.257698 11.324278 2.619578 2.612792 2.014236 2.015045 3.309872 6.715548 6.920577 8.866456 5.581864 5.517738 4.568871 6.959719 8.092030 7.370613 2.187351 9.357967 8.727086 7.971084 9.616906 1.089909 8.236990 5.689488 4.667289 5.773781 5.067294 4.593542 6.769279 10.229092 9.190442 8.298265 0.000000 4.306140 8.266766 8.804555 7.527852 8.404439 7.037391 6.630584 3.135001 2.099973 2.153067 5.134350 4.481819 6.538618 5.481858 5.175480 6.539173 7.598112 6.003237 7.228979 3.140957 6.974848 7.976189 1.078718 4.731095 4.686366 5.189802 7.183281 7.103934 7.039731 6.121815 8.142755 4.170016 8.870922 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245220 0.1186578 0.1002381 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.80D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 598 598 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67576128712 -2061.67576129 1 2.055415895953e+03 -9.488625427789e+03 3.060083673646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9780 249.06 0.0113 0.000 93 95 0.16511 93 96 -0.34540 94 95 0.53906 94 96 0.21416 -2061.49282367 2 Singlet-A 5.5045 225.24 0.0991 0.000 93 95 0.35873 94 95 -0.26405 94 96 0.53229 3 Singlet-A 5.6928 217.79 0.0003 0.000 94 97 0.55263 94 98 -0.41392 4 Singlet-A 5.7957 213.92 0.0213 0.000 92 95 0.59142 92 96 -0.10639 93 95 -0.31301 94 96 0.17525 5 Singlet-A 5.8654 211.38 0.1624 0.000 92 95 0.11048 92 96 0.50931 93 96 -0.42437 94 95 -0.17565 6 Singlet-A 5.9939 206.85 0.0392 0.000 92 96 0.21505 93 97 0.42629 93 98 -0.32376 94 97 -0.21439 94 98 -0.26762 7 Singlet-A 6.0012 206.60 0.0554 0.000 92 96 -0.16658 93 97 0.31785 93 98 -0.23185 94 97 0.29542 94 98 0.41684 8 Singlet-A 6.0958 203.39 0.2618 0.000 92 95 0.34381 93 95 0.46311 94 96 -0.33998 9 Singlet-A 6.1736 200.83 0.4975 0.000 90 95 -0.12551 92 96 0.36591 93 96 0.37636 94 95 0.27391 94 97 0.19881 94 98 0.22298 10 Singlet-A 6.3050 196.64 0.0137 0.000 91 95 0.48369 91 97 -0.32564 91 98 -0.31981 93 97 -0.12007 93 98 -0.14569 PT37181.500S Wed Aug 25 12:13:32 2021 GINC-CIBELES2-316 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF263 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6757613 RMSD=3.248e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9581314317 -0.5334128658 -2.3005257124 0 -4.8031913137 3.2407850597 0.3003749834 0 4.272473761 1.3286615492 0.4938921678 0 3.4888875002 -0.2590671911 1.7731268001 0 5.2103489161 -0.5810421921 -1.3068404569 0 4.4097301571 -2.1768496475 -0.0149693965 0 2.6842207928 -0.0487613871 -0.3239789738 0 -0.8272586148 -2.1117958453 0.7365367147 0 -0.7075910262 -3.1686358852 -0.1138519198 0 -2.8350961303 -2.9903490595 0.6319347813 0 0.2828626016 -0.0682993207 -0.1360309045 0 0.2653933134 -1.1700538833 0.9454606985 0 1.5335360469 0.7965674258 0.0063720405 0 -0.976528506 0.7747781847 -0.073758246 0 -2.0366738707 0.6338981545 -0.9773035235 0 -1.1541746322 1.7007099504 0.9638741748 0 3.7621103918 0.0484265757 0.456566593 0 -3.2092529456 1.3797361429 -0.8791369113 0 -2.3084005092 2.4635163634 1.0923406905 0 -2.1004997009 -2.0156992657 1.155183377 0 -3.325342905 2.2908623338 0.1608023772 0 4.8799216039 -0.8954085258 -0.0204787436 0 -1.9334837343 -3.6609617067 -0.1379363954 0 0.3471443351 -0.5548273564 -1.1096337353 0 1.1955723375 -1.7349960037 0.9257194165 0 0.1422899576 -0.7299932225 1.9357141372 0 1.523620185 1.6194733106 -0.7067605744 0 1.6518373595 1.1885222026 1.0155774207 0 -0.3728758611 1.822609508 1.704183783 0 -4.0091513531 1.2446496675 -1.5939106703 0 -2.4140012883 3.1714437658 1.9037218254 0 -2.4354587695 -1.2455121025 1.8315803161 0 5.7622686772 -0.8226146569 0.6151831211 0 -2.1837384002 -4.533152785 -0.7212790011 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF263/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF263 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1150 A 1012 A 1012 1489 1150 94 94 2311.4832533417 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0422976718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.394777 0.000000 7.077890 9.276926 0.000000 6.807344 9.120117 2.184338 0.000000 7.237181 10.837919 2.787331 3.543063 0.000000 6.962350 10.692433 3.544910 2.779052 2.203752 0.000000 5.068832 8.201968 2.255827 2.256007 2.762365 2.757105 0.000000 3.604707 6.681946 6.156533 4.810015 6.555250 5.291034 4.208479 0.000000 3.645517 7.617493 6.737661 5.443961 6.568171 5.213482 4.613259 1.361761 0.000000 3.924911 6.542963 8.318080 6.982477 8.619327 7.319001 6.326892 2.194131 2.261473 0.000000 3.150146 6.083456 4.273792 3.736291 5.090562 4.635912 2.408781 2.483872 3.254778 4.341637 0.000000 3.985700 6.749977 4.743858 3.450484 5.465563 4.371681 2.952880 1.457537 2.462351 3.608990 1.543953 0.000000 4.391169 6.798143 2.832416 2.838871 4.140204 4.136926 1.465533 3.816421 4.556308 5.815240 1.527238 2.521443 0.000000 2.762861 4.567769 5.308582 4.941635 6.452611 6.142259 3.760574 3.001861 3.952777 4.257753 1.516814 2.522608 2.511438 0.000000 1.766268 4.010229 6.515555 6.236512 7.355543 7.098064 4.814530 3.455252 4.119621 4.045033 2.565360 3.500111 3.706815 1.400053 0.000000 4.036578 4.015892 5.459653 5.104277 7.132300 6.852054 4.410498 3.833244 5.007141 4.994168 2.530664 3.202623 2.993004 1.401995 2.384337 0.000000 6.376618 9.142207 1.378719 1.379324 2.367114 2.365082 1.334370 5.080084 5.536524 7.265538 3.531283 3.735069 2.393519 4.823228 6.002055 5.211263 0.000000 2.691801 2.719447 7.606842 7.388184 8.655477 8.452514 6.089486 4.524941 5.247062 4.639071 3.852776 4.680144 4.859862 2.449422 1.393145 2.779040 7.221939 0.000000 4.540464 2.730446 6.704770 6.440845 8.459137 8.239685 5.765741 4.822226 5.978180 5.498548 3.825393 4.455202 4.326491 2.446529 2.775746 1.389466 6.564143 2.423394 0.000000 3.762893 5.972091 7.227506 5.891423 7.846548 6.616519 5.380550 1.343742 2.209051 1.327917 3.337666 2.521220 4.736542 3.249673 3.401756 3.839769 6.254509 4.110569 4.484478 0.000000 3.987974 1.762348 7.665742 7.452212 9.124683 8.934355 6.467125 5.094634 6.060873 5.324801 4.321215 5.048467 5.085811 2.805434 2.387778 2.388970 7.439623 1.387480 1.389872 4.586448 0.000000 7.217245 10.534406 2.362215 2.357314 1.364820 1.364991 2.372768 5.884265 6.032958 8.020967 4.672303 4.722535 3.749907 6.090186 7.147978 6.642221 1.538798 8.446794 8.012036 7.166834 8.804064 0.000000 3.802494 7.487419 7.988082 6.680356 7.866803 6.515679 5.865646 2.094839 1.321279 1.362104 4.221305 3.494772 5.648948 4.538245 4.377329 5.528909 6.822960 5.252200 6.258065 2.099272 6.119700 7.354221 0.000000 2.594798 6.551393 4.639724 4.274147 4.867272 4.509307 2.516999 2.685464 2.989322 4.369380 1.090295 2.146765 2.116427 2.143128 2.667052 3.411868 3.805114 4.055074 4.583777 3.640674 4.816547 4.674219 3.974108 0.000000 4.668866 7.818863 4.363461 2.855829 4.736493 3.378008 2.573171 2.066304 2.599627 4.231845 2.176748 1.088477 2.714449 3.466402 4.436279 4.162552 3.160351 5.688721 5.471115 3.315952 6.101746 3.895462 3.825140 2.501058 0.000000 4.732456 6.549748 4.834804 3.383478 6.018436 4.910153 3.468674 2.070611 3.296968 3.959025 2.179387 1.090601 2.826361 2.748467 3.885068 2.921235 3.987094 4.858722 4.112866 2.700440 4.929539 5.128275 4.147221 3.057252 1.771870 0.000000 4.392903 6.608443 3.013691 3.679814 4.335243 4.818742 2.067975 4.640270 5.315622 6.483901 2.171126 3.477705 1.088958 2.713843 3.704085 3.157246 2.971928 4.742075 4.316660 5.460363 4.971506 4.249750 6.337044 2.504793 3.745006 3.796148 0.000000 5.195525 6.811071 2.675730 2.458485 4.603041 4.471435 2.095495 4.137134 5.082061 6.143510 2.186297 2.736791 1.089091 2.875090 4.228983 2.852843 2.462836 5.220795 4.161128 4.936249 5.168957 3.979536 6.140246 3.042698 2.960272 2.608848 1.780058 0.000000 4.909335 4.858971 4.825771 4.387636 6.783525 6.467185 4.118411 4.077052 5.322576 5.511517 2.718808 3.152631 2.751315 2.150215 3.372185 1.083211 4.669302 3.861958 2.128701 4.244844 3.364275 6.160679 5.991532 3.753426 3.965173 2.614342 3.074185 2.230630 0.000000 2.804905 2.864153 8.541153 8.355758 9.402912 9.223735 6.934470 5.178914 5.706835 4.926257 4.719177 5.527290 5.786455 3.424682 2.154968 3.860200 8.125756 1.081197 3.405016 4.672295 2.154338 9.277454 5.522072 4.738138 6.505073 5.795855 5.615967 6.233729 4.943072 0.000000 5.622231 2.878152 7.077599 6.828584 9.084029 8.879692 6.428393 5.638501 6.868701 6.305748 4.682905 5.190956 4.982271 3.423560 3.857696 2.152565 7.070492 3.403960 1.081967 5.250242 2.154933 8.569898 7.147099 5.530762 6.169170 4.664425 4.972735 4.609970 2.454661 4.300055 0.000000 4.220098 5.298831 7.308361 6.006194 8.291537 7.150786 5.682409 2.129760 3.235528 2.154835 3.556205 2.843502 4.822281 3.136936 3.403093 3.327886 6.478796 3.852100 3.784113 1.078378 4.011152 7.554302 3.156798 4.107392 3.774197 2.630854 5.506870 4.826632 3.699169 4.517898 4.417597 0.000000 8.257698 11.324278 2.619578 2.612792 2.014236 2.015045 3.309872 6.715548 6.920577 8.866456 5.581864 5.517738 4.568871 6.959719 8.092030 7.370613 2.187351 9.357967 8.727086 7.971084 9.616906 1.089909 8.236990 5.689488 4.667289 5.773781 5.067294 4.593542 6.769279 10.229092 9.190442 8.298265 0.000000 4.306140 8.266766 8.804555 7.527852 8.404439 7.037391 6.630584 3.135001 2.099973 2.153067 5.134350 4.481819 6.538618 5.481858 5.175480 6.539173 7.598112 6.003237 7.228979 3.140957 6.974848 7.976189 1.078718 4.731095 4.686366 5.189802 7.183281 7.103934 7.039731 6.121815 8.142755 4.170016 8.870922 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245220 0.1186578 0.1002381 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1012 RedAO= T EigKep= 1.06D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.67D-07 NBFU= 1009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1122 1122 1122 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67885514365 -2061.75959074762 -0.080735603975 -2061.75947673323 0.000114014394 -2061.76033560945 -0.000858876225 -2061.76039487966 -0.000059270207 -2061.76039834823 -0.000003468575 -2061.76039921591 -0.000000867672 -2061.76039926312 -0.000000047218 -2061.76039927129 -0.000000008165 -2061.76039927163 -0.000000000347 -2061.76039927193 -0.000000000300 -2061.76039927191 0.000000000022 -2061.76039927173 0.000000000180 -2061.76039927 13 2.054996478667e+03 -9.488858279511e+03 3.060651304668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35648.700S Wed Aug 25 12:38:22 2021 GINC-CIBELES2-316 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF263 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7603993 RMSD=2.498e-09 Dipole=1.1785109,1.9889882,1.6752667 Quadrupole=-4.2402843,-4.2618531,8.5021374,-2.4636509,6.04158,2.4434406 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.9581314317 -0.5334128658 -2.3005257124 0 -4.8031913137 3.2407850597 0.3003749834 0 4.272473761 1.3286615492 0.4938921678 0 3.4888875002 -0.2590671911 1.7731268001 0 5.2103489161 -0.5810421921 -1.3068404569 0 4.4097301571 -2.1768496475 -0.0149693965 0 2.6842207928 -0.0487613871 -0.3239789738 0 -0.8272586148 -2.1117958453 0.7365367147 0 -0.7075910262 -3.1686358852 -0.1138519198 0 -2.8350961303 -2.9903490595 0.6319347813 0 0.2828626016 -0.0682993207 -0.1360309045 0 0.2653933134 -1.1700538833 0.9454606985 0 1.5335360469 0.7965674258 0.0063720405 0 -0.976528506 0.7747781847 -0.073758246 0 -2.0366738707 0.6338981545 -0.9773035235 0 -1.1541746322 1.7007099504 0.9638741748 0 3.7621103918 0.0484265757 0.456566593 0 -3.2092529456 1.3797361429 -0.8791369113 0 -2.3084005092 2.4635163634 1.0923406905 0 -2.1004997009 -2.0156992657 1.155183377 0 -3.325342905 2.2908623338 0.1608023772 0 4.8799216039 -0.8954085258 -0.0204787436 0 -1.9334837343 -3.6609617067 -0.1379363954 0 0.3471443351 -0.5548273564 -1.1096337353 0 1.1955723375 -1.7349960037 0.9257194165 0 0.1422899576 -0.7299932225 1.9357141372 0 1.523620185 1.6194733106 -0.7067605744 0 1.6518373595 1.1885222026 1.0155774207 0 -0.3728758611 1.822609508 1.704183783 0 -4.0091513531 1.2446496675 -1.5939106703 0 -2.4140012883 3.1714437658 1.9037218254 0 -2.4354587695 -1.2455121025 1.8315803161 0 5.7622686772 -0.8226146569 0.6151831211 0 -2.1837384002 -4.533152785 -0.7212790011